List of peer-reviewed publications, conference presentations, and research articles authored or co-authored by the company’s researchers.
1. S. Sakkiah, C. Selvaraj, W. Guo, J. Liu, W. Ge. T.A. Patterson, H. Hong. 2021, “Elucidation of agonist of agonist and antagonist dynamic binding patterns in ER-a by integration of molecular docking, molecular dynamics simulations and quantum mechanical calculations”. International Journals of Molecular Sciences. 22, 9371, doi: 10.3390/ijms22179371.
2. S. Sakkiah, W. Guo, B. Pan, Z. Ji, G. Yavas, M. Azevedo, J. Hawes, P. Tucker, H. Hong. 2021, “Elucidating interactions between SARS-CoV-2 Trimeric Spike Protein and ACE2 Using Homology modeling and Molecular Dynamics Simulations”. Frontiers in Chemistry 8, 622632, doi: 10.3389/fchem.2020.622632. eCollection 2020.
3. S. Sakkiah, C. Leggett, B. pan, L.G. Valerio Jr, H. Hong, 2020 “Development of a nicotinic Receptor nAChRa7 Binding Activity Prediction Model” J. Chem. Inf. Mod. 60, 2396 – 2404, doi: 10.1021/acs.jcim.0c00139 .
4. S. Sakkiah, W. Tong, H. Hong. 2018, “Computational predictive models for assessing endocrine disrupting potential of chemicals” J. Env. Sci. & Health, part C, 36, 192-218, doi: 10.1080/10590501.2018.1537132.
5. S. Sakkiah, R. Kusko, B. Pan, W. Guo, W. Ge, E. Tong, H. Hong. 2018, “Structural changes due to antagonist binding in ligand binding pocket of androgen receptor elucidated through molecular dynamics simulations” Frontiers in Pharmacology, 9, 492, doi: 10.3389/fphar.2018.00492. Read More
6. R.T. Waldron, H.Y. Su, H. Piplani, J. Capri, W. Cohn, J.P. Whitelegge, K.F. Faull, S. Sakkiah, R. Abrol, W. Yang, et. al., 2018, “ Ethanol Induced Disordering of Pancreatic Acinar Cell Endoplasmic Reticulum: An ER Stress/Defective Unfolded Protein Response Model” Cell Mol Gastroenterol Hepatol, 5, 479 – 497, doi: 10.1016/jcmgh.2018.01.001.
7. S. Sakkiah, T. Wang, W. Zou, Y. Wang, B. Pan, W. Tong, H. Hong. 2017, “Endocrine disrupting chemicals mediated through binding androgen receptor are associated with diabetes mellitus” Int. J. Environ. Res. Public Health, 15, E25, doi: 10.3390/ijerph15010025.
8. S. Sakkiah, C. Selvaraj, P. Gong, C. Zhang, W. Tong, H. Hong. 2017, “Development of Estrogen Receptor Beta Binding Prediction Model Using Larger Sets of Chemicals” Oncotarget, 2017, 8, 92989 – 93000, doi: 10.18632/oncotarget.21723.
9. S. Sakkiah, G.P. Cao, S.P. Gupta, K.W. Lee. 2017, “Overview of the Structure and Function of Protein Kinases” Current Enzyme Inhibition, 13, 81 – 88, DOI: 10.2174/1573408013666161226155608.
10. S. Sakkiah, H.W. Ng, W. Tong, H. Hong. 2016, “Structures of androgen receptor bound with ligands: advancing understanding of biological functions and drug discovery” Expert Opinion on Therapeutic Targets, 20, 1267 – 1282, doi: 10.1080/14728222.2016.1192131.
11. S. Sakkiah, S. Senese, Q. Yang, K.W. Lee, J. Z. Torres. 2014, “Dynamic and Multi-pharmacophore Modeling for Designing Polo-box Domain Inhibitors” PLOS ONE, 9, e101405, doi: 10.1371/journal.pone.0101405.
12. S. Sakkiah, M. Arooj, K.W. Lee, J.Z. Torres. 2014, “Theoretical Approaches to Identify the Potent Scaffold for Human Sirtuin 1 Activator: Bayesian Modeling and Density Functional Theory” Med. Chem. Res. 23, 3998-4010, doi: 10.1007/s00044-014-0983-3.
13. S. Sakkiah, V. Arullaperumal, S. Hwang, K.W. Lee. 2014, “Ligand-based Pharmacophore Modeling and Bayesian Approaches to Identify c-Src Inhibitors” J. Enz. Inhi. Med. Chem., 29, 69-80, doi: 10.3109/14756366.2012.753881.
14. S. Sakkiah, M. Arooj, G.P. Cao, K.W. Lee. 2013, “Insight the C-Site Pocket Conformational Changes Responsible for Sirtuin 2 Activity Using Molecular Dynamics Simulations” PLOS ONE, 2013, 8:e59278, doi: 10.1371/journal.pone.0059278.
15. S. Sakkiah, M. Arooj, M.R. Kumar, S.H. Eom, K.W. Lee. 2013, “Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics Simulations” PLOS ONE, 8:e51429, doi: 10.1371/journal.pone.0051429.
16. S. Sakkiah, S. Thangapandian, C. Park, M. Son, K.W. Lee. 2012, “Molecular Docking and Dynamics Simulations, Receptor-based Hypothesis: Application to Identify Novel Sirtuin 2 Inhibitors” Chem. Biol. Drug Design, 80:315-327, doi: 10.1111/j.1747-0285.2012.01406.x.
17. S. Sakkiah, S. Meganathan, Y.S. Sohn, S. Namadevan, K.W. Lee. 2012, “Identification of Important Chemical Features of 11β-Hydroxysteroid Dehydrogenase Type1 Inhibitors: Application of Ligand Based Virtual Screening and Density Functional Theory”. Inter. J. Mol. Science, 13:5138-5162, doi: 10.3390/ijms13045138
18. S. Sakkiah, M. Chandrasekaran, Y. Lee, S. Kim, K.W. Lee. 2012, “Molecular Modeling Study: Conformational Changes of Sirtuin 2 Due to Substrate and Inhibitor Binding”. J. Biomol. Str. Dynamics, 30:235-254, doi: 10.1080/07391102.2012.680026.
19. A. Venkatesh*, S. Sakkiah*, S. Thangapandian, Y. Lee, C. Meganathan, S. Hwang, K.W. Lee. 2012, “Ligand Based Pharmacophore Identification and Molecular Docking Studies for Grb2 Inhibitor”. Bull. Kor. Chem. Soc. 33:1707-1714, DOI: 10.5012/bkcs.2012.33.5.1707.
20. S. Sakkiah, K.W. Lee. 2012, “Pharmacophore Based Virtual Screening and Density Theory Studies to Identify Novel Butyrylcholinesterase”, Acta Pharm. Sinica, 33:964-978, doi: 10.1038/aps.2012.21.
21. S. Sakkiah, S. Thangapandian, K.W. Lee. 2012, “Ligand-based Virtual Screening and Molecular Docking Studies to Identify the Critical Chemical Features of Potent Cathepsin D Inhibitors”, Chem. Biol. Drug Design, 80:64-79, doi: 10.1111/j.1747-0285.2012.01339.x.
22. S. Sakkiah, S. Thangapandian, W. Kim, K.W. Lee. 2012, “Pharmacophore Modeling and Molecular Dynamics Simulations to Find the Potent Leads for Aurora Kinase B”, Bull. Kor. Chem. Soc. 33:779-789, DOI: 10.5012/bkcs.2012.33.3.869
23. S. Sakkiah, S. Thangapandian, K.W. Lee. 2012, “Pharmacophore Modeling, Molecular Docking and Dynamics Simulations Approaches to Identify New Leads for Aldose Reductase 2”. J. Mol. Model. 18:3267-3282, doi: 10.1007/s00894-011-1247-5
24. P. Soundararajan*, S. Sakkiah*, I. Sivanesan, K.W. Lee, B.R. Jeong. 2011, “Macromolecular Docking Simulation to Identify Binding Site of FGB1 for Antifungal Compounds”. Bull. Kor. Chem. Soc. 32, 3675-3681, doi: DOI: 10.5012/bkcs.2011.32.10.3675.
25. S. Sakkiah, S. Thangapandian, S. John, K.W. Lee. 2011, “Pharmacophore Based Virtual Screening, Molecular Docking Studies to Design Potent Heat Shock Protein 90 Inhibitors”. Eur. J. Med. Chem. 46:2937-2947, doi: 10.1016/j.ejmech.2011.04.018. (1st hottest article from the all EJMC articles for April to June 2011).
26. M. Chandrasekaran*, S. Sakkiah*, K.W. Lee. 2011, “Combined Ligand Based Pharmacophore Modeling, Virtual Screening Methods to Identify Critical Chemical Features of Novel Potential Inhibitors for Phosphodiesterase-5”. J. Tai. Ins. Chem. Eng., 42:709-718, doi: 10.1016/j.jtice.2011.02.012
27. S. Sakkiah, S. Thangapandian, S. John, K.W. Lee. 2011, “Identification of Critical Chemical Features for Aurora kinase-B Inhibitors using Hip-Hop, Virtual Screening and Molecular Docking”. J. Mol. Str. 32:201 – 207, doi: 10.1016/j.molstruc.2010.08.050 (4th hottest article from the all EJMC articles for April-June 2011).
28. C. Meganathan*, S. Sakkiah*, S. Thangapandian, G.N. Sundaraganesan, H. Him, Y.S. Kim, K.W. Lee. 2010, “Pharmacophore Design for Anti-inflammatory Agent Targeting Interleukin-2 Inducible Tyrosine Kinase (Itk)”. Bull. Korean Chem. Soc. 31:3333 – 3340, DOI: 10.5012/bkcs.2010.31.11.3333.
29. S. Sakkiah, S. Thangapandian, S. John, T.J. Kwon, K.W. Lee. 2010, “3D QSAR Pharmacophore Based Virtual Screening and Molecular Docking for Identification of Potential HSP90 Inhibitors”. Eur. J. Med. Chem. 45:2132-2140 doi: 10.1016/j.ejmech.2010.01.016. (4th hottest article from the all EJMC articles for April -June 2010).
30. S. Sakkiah, N. Krishnamoorthy, P. Gajendrarao, S. Thangapandian, Y. Lee, S. Kim, J. K. Suh, H.H. Kim, K.W. Lee. 2009, “Pharmacophore Mapping and Virtual Screening for SIRT1 Activators”. Bull. Korean Chem. Soc. 2009, 30:1152-1156, doi: 10.5012/bkcs.2009.30.5.1152
31. Z. Ji, W. Guo, S. Sakkiah, Z. ji, G. Yavas, W. Zou, M. Chen, W. Tong, H. Hong. 2022, “Machine learning model for predicting cytotoxicity of nanomaterials”. Chemical Research in Toxicology. 35, 125-139, doi: 10.1021/acs.chemrestox.1c00310.
32. Z. Ji, W. Guo, S. Sakkiah, J. Liu, T.A. Patterson, H. Hong. 2021, “Nanomaterial Databases: Data sources for promoting design and risk assessment of nanomaterials”. Nanomaterials 11, 764, doi: 10.3390/nano11061599.
33. W. Guo, B. Pan, S. Sakkiah, Z. Ji, G. Yavas, Y. Lu, T. E. Komatsu, M. Lal-Nag, W. Tong, H. Hong. 2021. “Informing selection of drugs for COVID-19 treatment through adverse events analysis”. Scientific reports 11, 107, doi: 10.1038/s41598-021-93500-5.
34. B. Pan, Z. Ji, S. Sakkiah, W. Guo, J. Liu, T.A. Patterson, H. Hong. 2021, “Identification of epidemiological traits by analysis of SARS-CoV-2 sequences”. Viruses, 13, 764, doi: 10.3390/v13050764.
35. Z. Ji, J. Liu, S. Sakkiah, W. Guo, H. Hong. 2021 “BPA Replacement Compounds: Current Status and Perspectives”. ACS Sustainable Chemistry & Engineering. 9, 2433-2446, doi: 10.1021/acssuschemeng.0c09276.
36. K. Mansouri, N. Kleinstreuer, A.M. Abdelaziz, D. Alberga, V.M. Alves, P.L. Andersson, C.H. Andrade, F. Bai, I. Balabin, D. Ballabio, et. al. 2020, “CoMPARA: Collaborative modeling project for androgen receptor activity”. Env. Health Pers. 128, 027002, doi: 10.1289/EHP5580.
37. W. Guo, B. Pan, S. Sakkiah, G. Yavas, W. Ge, W. Zou, W. Tong, H. Hong. 2019, “Persistent Organic Pollutants in Food: Contamination Sources, Health Effects and Detection Methods”. Int J Environ Res Public Health. 16: 4361. doi: 10.3390/ijerph16224361.
38. C. Selvaraj, S. Sakkiah, W. Tong, H. Hong. 2018, “Molecular dynamics simulations and its applications in computational toxicology and nanotoxicology” Food and Chem Tox. 112, 495 – 506, doi: 10.1016/j.fct.2017.08.028.
39. H. W. Ng, C. Leggett, S. Sakkiah, B. Pan, H. Ye, L. Wu, C. Selvaraj, W. Tong, H. Hong. 2018. “Competitive docking model for prediction of the human nicotinic acetylcholine receptor α7 binding of tobacco constituents” Oncotarget, 9, 16899 – 16916, doi: 10.18632/oncotarget.24458.
40. C. Selvaraj, S. Sakkiah, W. Tong, H. Hong. 2018, “Molecular dynamics simulations and applications in computational toxicology and nanotoxicology” Food and Chemical Toxicology, 112, 495 – 506, doi: 10.1016/j.fct.2017.08.028.
41. S. Nagarajan, S. Sakkiah. 2019, “Exploring a Potential Allosteric Inhibition Mechanism in the Motor Domain of Human Eg-5” J. Biomol. Str. Dynamics, 37, 2394 – 2403, doi: 10.1080/07391102.2018.1486229.
42. B. Pan, R. Kusko, W. Xiao, Y. Zheng, Z. Liu, C. Xiao, S. Sakkiah, W. Guo, P. Gong, C. Zhang, W. Ge, L. Shi, W. Tong, H. Hong. 2019, “Similarities and differences between variants called with human reference genome HG19 or HG38” BMC Bionformatics, 20, 101, https://doi.org/10.1186/s12859-019-2620-0.
43. H. Hong, D. Rua, S. Sakkiah, C. Selvaraj, W. Ge, W. Tong. 2016, “Consensus modeling for prediction of estrogenic activity of ingredients commonly used in sunscreen products” Int. J. Environ. Res. Public Health, 13, 958, doi: 10.3390/ijerph13100958.
44. H. Luo, H. Ye, H.W. Ng, S. Sakkiah, D.L. Mendrick, H. Hong. 2016, “sNebula, a network-based algorithm to predict binding between human leukocyte antigen and peptides” Scientific Reports, 6, 32115, doi: 10.1038/srep32115.
45. H. Hong, B.G. Harvey, G.R. Palmese, H.W. Ng, S. Sakkiah, W. Tong, J.M. Sadler. 2016, “Experimental data extraction and in silico prediction of the estrogenic activity of renewable replacements for bisphenol A” Int. J. Environ. Res. Public Health, 13, 705, doi: 10.3390/ijerph13070705.
46. H. Hong, J. Shen, H.W. Ng, S. Sakkiah, H. Ye, W. Ge, P. Gong, W. Xiao, W. Tong. 2016, “A Rat Alpha-fetoprotein binding activity prediction model to facilitate assessment of endocrine disruption potential of environmental chemicals” Int. J. Environ. Res. Public Health, 13, 372, doi: 10.3390/ijerph13040372.
47. H. Ye, H.W. Ng, S. Sakkiah, W. Ge, R. Perkins, W. Tong, H. Hong. 2016, “Pathway analysis revealed potential diverse health impacts of flavonoids that bind estrogen receptors” Int. J. Environ. Res. Public Health, 13, 373, doi: 10.3390/ijerph13040373.
48. B. Han, Y. Qu, Y. Jin, Y. Yu, N. Deng, K. Wawrowsky, X. Zhang, N. Li, S. Bose, Q. Wang, et. al., 2016, “FOXC1 Activates Smoothened-Independent Hedgehog Signalling in Basal-like Breast Cancer” Cell Reports, 5, 1046 – 1058, doi: 10.1016/j.celrep.2015.09.063.
49. A. Manivannan, P. Soundararajan, P.Y. Gyeong, S. Sakkiah, B.R. Jeong. 2015, “Binding mode investigation of polyphenols from Scrophularia targeting human Aldose reductase using molecular docking and molecular dynamics simulations” J. Chemistry 2015, 434256, doi: 10.1155/2015/434256.
50. M. Arooj, S. Sakkiah, G.P. Cao, S. Kim, V. Arulalapperumal, K.W. Lee. 2015, “Finding Off-Targets, Biological Pathways & Target Diseases for Chymase Inhibitors via Structure-based Systems Biological Approach” PROTEINS: Structure, Functions and Bioinformatics 83, 1209-24, doi: 10.1002/prot.24677.
51. M. Son, A. Baek, S. Sakkiah, C. Park, S. John, K.W. Lee. 2013, “Exploration of Virtual Candidates for Human HMG-CoA Reductase Inhibitors Using Pharmacophore Modeling and Molecular Dynamics Simulations” PLOS ONE 2013, 8, e83496, doi: 10.1371/journal.pone.0083496.
52. L. Chandrasekaran, S. Sakkiah, K.W. Lee, S. Kabilan, C. Meganathan. 2013, “Pharmacophore Design, Virtual Screening, Molecular Docking and Optimization Approaches to Discover Potent Thrombin Inhibitors” Comb. Chem. & High Throughput Screening, 16, 702-720, doi: 10.2174/13862073113169990007.
53. M. Arooj, S. Sakkiah, S. Kim, V. Arulalapperumal, K.W. Lee. 2013, “A Combination of Receptor-based Pharmacophore Modeling & QM Techniques for Identification of Human Chymase Inhibitors” PLOS ONE, 8: e63030, doi: 10.1371/journal.pone.0063030.
54. M. Arooj, S. Kim, S. Sakkiah, G.P. Cao, Y. Lee, K.W. Lee. 2013, “Molecular Modeling Study for Inhibition Mechanism of Human Chymase and its Application in Inhibitor Design” PLOS ONE, 8:e62740, doi: 10.1371/journal.pone.0062740.
55. M. Arooj, S. Sakkiah, G.P. Cao, K.W. Lee. 2013, “An Innovative Strategy for Dual Inhibitor Design and its Application in Dual Inhibition of Human Thymidylate Synthase and Dihydrofolate Reductase Enzymes” PLOS ONE, 8 (4):e60470, doi: 10.1371/journal.pone.0060470
56. M. Chandrasekaran, S. Sakkiah, Y. Lee, J. V. Narayanan, K.W. Lee. 2013, “Discovery of Potent Inhibitors for Interleukin-2-Inducible T-cell kinase: Structure-based Virtual Screening and Molecular Dynamics Simulation Approaches, J. Mol. Mod., 19:715-726, doi: 10.1007/s00894-012-1536-7
57. K.h.D. Singh, P. Kirubakaran, S. Nagarajan, S. Sakkiah, K. Muthusamy, D. Velmurugan, J. Jeyakanthan. 2012, “Homology modeling. Molecular dynamics, e-pharmacophore Mapping and Docking Study of Chikungunya Virus nsP2 Protease”. J. Mol. Model., 18:39-51, doi: 10.1007/s00894-011-1018-3.
58. M. Chandrasekaran, S. Sakkiah, K.W. Lee. 2012, “Combined Chemical Feature Based Assessment and Bayesian Model Studies to Identify Potential Inhibitors for Factor Xa” Med. Chem. Res., 21:4083-4099, doi: 10.1007/s00044-011-9936-2.
59. S. Sakkiah, A. Baek, K.W. Lee. 2012, “Pharmacophore, Modeling and Molecular Dynamics Simulation to Identify the Critical Chemical Features against Human Sirutin 2 Inhibitors”. J. Mol. Str. 1011:66-75, doi: 10.1016/j.molstruc.2011.08.037.
60. S. Hwang, S. Thangapandaian, Y. Lee, S. Sakkiah, S. John, K.W. Lee. 2011, “Discovery and Evaluation of Potential Sonic Hedgehog Signaling Pathway Inhibitors Using Pharmacophore Modeling and Molecular Dynamics Simulations”. J. Bioinf. Comp. Biol. 2011, 1, 15-35, doi: 10.1142/s0219720011005732.
61. S. Thangapandian*, S. John*, S. Sakkiah, K.W. Lee. 2011, “Discovery of Potential Integrin VLA-4 Antagonists Using Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies”. Chem. Biol. Drug design, 78:289-300, doi: 10.1111/j.1747-0285.2011.01127.x.
62. S. Thangapandian*, S. John*, S. Sakkiah, K.W. Lee. 2011, “Potential Virtual Lead Identification in the Discovery of Renin Inhibitors: Application of Ligand and Structure-Based Pharmacophore Modeling Approaches”. Eur. J. Med. Chem. 46:2469-2476, doi: 10.1016/j.ejmech.2011.03.035.
63. S. Thangapandian*, S. John*, S. Sakkiah, K.W. Lee. 2011, “Pharmacophore-based virtual Screening and Bayesian Model for the Identification of Potential Human Leukotriene A4 Hydrolase Inhibitors”. Eur. J. Med. Chem., 46:1593-1603, doi: 10.1016/j.ejmech.2011.02.007
64. S. Thangapandian*, S. John*, S. Sakkiah, K.W. Lee. 2011, “Molecular Docking and Pharmacophore Filtering in the Discovery of Dual-inhibitors for Human Leukotriene A4 Hydrolase and Leukotriene C4 Synthase”. J. Chem. Inf. Model. 51:33-44, doi: 10.1021/ci1002813
65. S. John*, S. Thangapandian*, S. Sakkiah, K.W. Lee. 2011, “Discovery of Potential Pancreatic Cholesterol Esterase Inhibitors Using Pharmacophore Modeling, Virtual Screening and Optimization Studies”. J. Enz. Inhi. Med. Chem., 26, 535-545, doi: 10.3109/14756366.2010.535795
66. S. John*, S.Thangapandian*, S. Sakkiah, K.W. Lee. 2011, “Potent BACE-1 Inhibitor Design using Pharmacophore Modeling, In Silico Screening and Molecular Docking Studies”. BMC Bioinf. 2011, 12(s1):S28, doi: 10.1186/1471-2105-12-S1-S28.
67. S. Thangapandian*, S. John*, S. Sakkiah, K.W. Lee. 2011, “Molecular Modeling Study on Human Histamine H1 Receptor and its Applications in Virtual Lead Identification for Designing Novel Inverse Agonists”. Mol. Simul., 985:14-26, doi: 10.1080/08927022.2010.524645
68. S. Thangapandian*, S. John*, S. Sakkiah, K.W. Lee. 2010, “Docking-Enabled Pharmacophore Model for Histone Deacetylase 8 Inhibitors and Its Application in Anti-Cancer Drug Discovery”. J. Mol. Grap. Model. 29:382-395, doi: 10.1016/j.jmgm.2010.07.007.
69. S. Thangapandian*, S. John*, S. Sakkiah, K.W. Lee. 2010, “Ligand and Structure Based Pharmacophore Modeling to Facilitate Novel Histone Deacetylase 8 Inhibitor Design”. Eur. J. Med. Chem. 45:4409-4417, 10.1016/j.ejmech.2010.06.024. [Top 25 Hottest Articles].
70. S. John*, S. Thangapandian*, S. Sakkiah, K.W. Lee. 2010, “Identification of Potent Virtual Leads to Design Novel Indoleamine 2,3-Dioxygenase Inhibitors: Pharmacophore Modeling and Molecular Docking Studies”. Eur. J. Med. Chem. 45:4004-4012, doi: 10.1016/j.ejmech.2010.05.057. [Top 25 Hottest Articles].
71. S. Thangapandian, N. Krishnamoorthy, S. John, S. Sakkiah, K.W. Lee. 2010, “Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies for Identification of New Inverse Agonists of Human Histamine H1 Receptor”. Bull. Korean Chem. Soc. 31:52-58, doi:10.5012/BKCS.2010.31.01.052.
72. P. Gajendrarao*, N. Krishnamoorthy*, S. Sakkiah, P. Lazar, K.W. Lee. 2010, “Molecular Modeling Study on the Orphan Human Protein CYP4A22 for Identification of Potential Ligand Binding Sites”. J. Mol. Grap. Model. 28:524-532, doi: 10.1016/j.jmgm.2009.11.010.
73.Chandrabose Selvaraj*., Pedone, E., Lee, J. K., & Singh, S. K. Molecular Level Atomistic and Structural Insights on Biological Macromolecules, Inhibition, and Dynamics Studies. Frontiers in Molecular Biosciences, 11, 1362215.
74.Shiammala, P. N., Duraimutharasan, N. K. B., Vaseeharan, B., Alothaim, A. S., Al-Malki, E. S., Snekaa, B., Singh, SK. & Chandrabose Selvaraj*. (2024). Exploring the Artificial Intelligence and Machine Learning Models in the Context of Drug Design Difficulties and Future Potential for the Pharmaceutical Sectors. Methods. 219 (1), 82-94.
75. Kathiresan, Nachammai, Chandrabose Selvaraj*, Sangavi Pandian, Gowtham Kumar Subbaraj, Abdulaziz S. Alothaim, Sher Zaman Safi, and Langeswaran Kulathaivel. “Proteomics and genomics insights on malignant osteosarcoma.” Advances in Protein Chemistry and Structural Biology 138 (2023): 275-300.
76.Selvaraj, C. (2024). Technological update for oral health care with blockchain technologies. Oral Oncology Reports, 100337.
77. Selvaraj, C. (2024). Need for Genome specific personalized medicines for ORAL CANCER? Oral Oncology Reports, 100276.
78. Chandrabose Selvaraj*, Dhurvas Chandrasekaran Dinesh, Emilia Maria Pedone, Abdulaziz S. Alothaim, Rajendran Vijayakumar, Ondippili Rudhra, Sanjeev Kumar Singh. (2023). SARS-CoV-2 ORF8 dimerization and binding mode analysis with class I MHC: Computational approaches to identify COVID-19 inhibitors. Briefings in Functional Genomics. 22(2), 227-240.
79. Chandrabose Selvaraj*., Safi, S. Z., & Vijayakumar, R. (2023). Circadian rhythms and cancer. Advances in Protein Chemistry and Structural Biology, 137, 135-159.
80. Chandrabose Selvaraj*. (2023). Therapeutic targets in cancer treatment: Cell cycle proteins. Advances in Protein Chemistry and Structural Biology, 135, 313-342.
81. Chandrabose Selvaraj*., Ramalingam, K. R., Velmurugan, D., & Singh, S. K. (2022). Transcriptional regulatory mechanisms and signaling networks in cancer. Advances in Protein Chemistry and Structural Biology, 134, 1-20.
82. Chandrabose Selvaraj*., Panwarb, U., Ramalingama, K. R., Vijayakumarc, R., & Singhb, S. K. (2023). Exploring the macromolecules for secretory pathway in cancer disease. Secretory Proteins, 133, 55.
83. Selvaraj, C., Pravin, M. A., Alhoqail, W. A., Nayarisseri, A., & Singh, S. K. (2022). Intrinsically disordered proteins in viral pathogenesis and infections. Advances in Protein Chemistry and Structural Biology. Disorders of Protein Synthesis, 221.
84. Selvaraj, C*., Dinesh, DC., Krafcikova, P., Boura, E., Aarthy, M., Pravin, MA., Singh SK. (2021). Structural Understanding of SARS-CoV-2 Drug Targets, Active Site Contour Map Analysis and COVID-19 Therapeutics. Current Molecular Pharmacology. PMID: 34488601.
85. Selvaraj, C*., Rudhra, O., Alothaim, AS., Alkhanani, M., Singh, SK. (2022). Structure and Chemistry of Enzymatic Active Sites that play a role in the Switch and Conformation Mechanism. Advances in Protein Chemistry and Structural Biology. (Accepted)
86. Selvaraj, C*., Abhirami, R., Vijayakumar, R., Alfaiz, F. A., & Singh, S. K. (2022). Immunological insights of selectins in human disease mechanism. Advances in Protein Chemistry and Structural Biology, 129, 163-188.
87. Selvaraj, C*., Chandra, I., Singh, S.K. (2022). Artificial Intelligence and Machine learning approaches for drug design: Challenge and Opportunity for the pharmaceutical industries. Molecular Diversity, DOI: 10.1007/s11030-021-10326-z
88. Selvaraj, C*., Panwar, U., Dinesh, D.C., Bouřa, E., Singh, P., Dubey, V.K., Singh, S.K., (2021). Microsecond MD Simulation and Multiple-Confirmation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease. Frontiers in Chemistry. 8, 1179.
89. Selvaraj, C*., Selvaraj, G., Ismail, RM., Vijayakumar, R., Baazeem, A., Wei, D. Q., & Singh, S. K. Interrogation of Bacillus anthracis SrtA active site loop forming open/close lid conformations through extensive MD simulations for understanding binding selectivity of SrtA inhibitors. Saudi Journal of Biological Sciences. 28(7):3650-3659.
90. Selvaraj, C*., Vierra, M., Dinesh, D.C., Abhirami, R., & Singh, S. K. (2021) Structural insights of macromolecules involved in bacteria-induced apoptosis in the pathogenesis of human diseases. Advances in Protein Chemistry and Structural Biology. 126:1-38
91. Selvaraj, C*., Dinesh, D.C., Panwar, U., Bouřa, E., Singh, S.K., (2021). High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors against Mac1 Domain of SARS-CoV-2 Nsp3. Transactions on Computational Biology and Bioinformatics, 18(4):1262-1270.
92. Selvaraj, C*., Dinesh, D. C., Panwar, U., Abhirami, R., Boura, E., & Singh, S. K. (2020). Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19. Journal of Biomolecular Structure and Dynamics, 1-12. PMID: 32567979
93. Selvaraj, C*., Selvaraj, G., Kaliamurthi, S., Cho, W. C., Wei, D. Q., & Singh, S. K. (2020). Ion channels as therapeutic targets for type 1 diabetes mellitus. Current Drug Targets, 21(2), 132-147.
94. Selvaraj, C*., Priya, R. B., & Singh, S. K. (2018). Exploring the Biology and Structural Architecture of Sortase Role on Biofilm Formation in Gram Positive Pathogens. Current Topics in Medicinal Chemistry, 18(29), 2462-2480.
95. Selvaraj, C*., & Singh, S. K. (2018). Computational and Experimental Binding Mechanism of DNA-drug Interactions. Current pharmaceutical design, 24(32), 3739-3757.
96. Sibiya, A., Selvaraj, C., Singh, S. K., & Baskaralingam, V. (2024). Toxicological study on Ibuprofen and Selenium in freshwater mussel Lamellidens marginalis and exploring the microbial cytochrome through Modelling and Quantum Mechanics approaches for its toxicity degradation in contaminated environment. Environmental Research, 119331.
97. Ghasemian, M., Babaahmadi‐Rezaei, H., Khedri, A., & Selvaraj, C. (2024). The oncogenic role of SAMMSON lncRNA in tumorigenesis: A comprehensive review with especial focus on melanoma. Journal of Cellular and Molecular Medicine. (Accepted: DOI: 10.1111/jcmm.17978)
98. Ezhilarasan, D., Harini, K. S., Karthick, M., & Selvaraj, C. Ethyl gallate concurrent administration protects against acetaminophen-induced acute liver injury in mice: An in vivo and in silico approach. Chemical biology & drug design. (Accepted: DOI: 10.1111/cbdd.14369).
99. Jinying, W., Keming, L., Hanqing, T., Xuqing, Z., Muccee, F., Xuan, L., Selvaraj, C., & Safi, S. Z. (2023). Role and anti-inflammatory mechanisms of acupuncture and moxibustion therapy on pain relief through NOX-ROS-NLRP3 pathway in CCI rats models. Molecular Biology Reports, 1-12.
100. Ali Sultan, S. A., Ahmed Khan, F., Wahab, A., Fatima, B., Khalid, H., Bahader, A., Selvaraj, C., & Imran, M. (2023). Assessing Leaching of Potentially Hazardous Elements from Cookware during Cooking: A Serious Public Health Concern. Toxics, 11(7), 640.
101. Kari, S., Murugesan, A., Thiyagarajan, R., Kidambi, S., Razzokov, J., Selvaraj, C., & Marimuthu, P. (2023). Bias-force guided simulations combined with experimental validations towards GPR17 modulators identification. Biomedicine & Pharmacotherapy, 160, 114320.
102. Nayarisseri, A., Bhrdwaj, A., Khan, A., Sharma, K., Shaheen, U., Selvaraj, C., Khan, M.A., Abhirami, R., Pravin, M.A., Shri, G.R., Raje, D., Singh, S.K. (2022). Promoter – Motif Extraction from Co-regulated Genes and their relevance to Co-expression using E. coli as a model. Briefings in Functional Genomics. (Accepted)
103. Bhrdwaj, A., Abdalla, M., Pande, A., Madhavi, M., Chopra, I., Soni, L., Vijayakumar, N., Panwar, U., Khan, MA., Prajapati, L., Gujrati, D., Belapurkar, P., Albogami, S., Hussain, T., Selvaraj, C., Nayarisseri, A., Singh, SK. (2023). Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation of EGFR for the Clinical Treatment of Glioblastoma. Applied Biochemistry and Biotechnology. 1-26
104. Anjugam, M., Iswarya, A., Sibiya, A., Selvaraj, C., Singh, S. K., Govindarajan, M., & Vaseeharan, B. (2022). Molecular interaction analysis of β-1, 3 glucan binding protein with Bacillus licheniformis and evaluation of its immunostimulant property in Oreochromis mossambicus. Fish & Shellfish Immunology. 21, 183-196.
105. Sakkiah, S., Selvaraj. C., Guo. W., Liu, J., Ge, W., Patterson, AT., Hong. H. (2021). Elucidation of Agonist and Antagonist Binding Mechanisms of ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations. International Journal of Molecular Sciences, 22(17):9371
106. Kaliamurthi, S., Selvaraj, G., Selvaraj, C., Singh, SK., Wei, DQ., Peslherbe, GH. (2021) Structure-based virtual screening reveals ibrutinib and zanubrutinib as potential repurposed drugs against COVID-19. International Journal of Molecular Sciences, 22(13):7071.
107. Smak, P., Selvaraj, C., Tvaroška, I., & Koča, J. (2021) Pan-selectin inhibitors as potential therapeutics for COVID19 treatment: in silico screening study. Glycobiology. 31(8):975-987.
108. Velmurugan, k., Derin, D., Kannan, R., Selvaraj, C., Vishnupriya, S., Selvaraj, G., Singh, Sk., Nandhakumar, R. (2021) Synthesis, antibacterial, anti-oxidant and molecular docking studies of imidazoquinolines. Heliyon. 7(7): e07484.
109. Choudhary, P., Bhowmik, A., Chakdar, H., Khan, MA., Selvaraj, C., Singh, SK., Murugan, K., Kumar, S., Saxena, AK. (2020). Understanding the biological role of PqqB in Pseudomonas stutzeri using molecular dynamics simulation approach. Journal of Biomolecular structure and Dynamics, PMID: 33287678.
110. Shree, P., Mishra, P., Selvaraj, C., Singh, S. K., Chaube, R., Garg, N., & Tripathi, Y. B. (2020). Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants–Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi)–a molecular docking study. Journal of Biomolecular Structure and Dynamics, 1-14. PMID: 32851919.
111. Choudhary, P., Chakdar, H., Singh, D., Selvaraj, C., Singh, SK., Kumar, S., Saxena, AK. (2020). Computational studies reveal Piperene, the predominant oleoresin of Black Pepper (Piper nigrum) as a potential inhibitor of SARS-CoV-2(COVID-19). Current Science. 119(8):1333-1342
112. Khandelwal, R., Nayarisseri, A., Madhavi, M., Selvaraj, C., Panwar, U., Sharma, K., Hussain, T., & Singh, S. K. (2020). Shape-based Machine Learning Models for the potential Novel COVID-19 protease inhibitors assisted by Molecular Dynamics Simulation. Current topics in medicinal chemistry, 20(24):2146-2167.
113. Sasidharan, S., Selvaraj, C., Singh, S. K., Dubey, V. K., Kumar, S., Fialho, A. M., & Saudagar, P. (2020). Bacterial protein azurin and derived peptides as potential anti-SARS-CoV-2 agents: insights from molecular docking and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics, 39(15):5706-5721.
114. Tvaroška, I., Selvaraj, C., & Koča, J. (2020). Selectins—The Two Dr. Jekyll and Mr. Hyde Faces of Adhesion Molecules—A Review. Molecules, 25(12), 2835.
115. Umesh, Kundu, D., Selvaraj, C., Singh, S. K., & Dubey, V. K. (2020). Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target. Journal of Biomolecular Structure and Dynamics, 39(9):3428-3434.
116. Sivakamavalli, J., Selvaraj, C., Singh, S. K., Vaseeharan, B., Park, K., & Kwak, I. S. (2020). Characterization and structural analysis of prophenoloxidase in mud crab Scylla serrata and discovering novel chemical inhibitors through virtual screening. Structural Chemistry, 31, 1563–1584.
117. Sivakamavalli, J., Selvaraj, C., Singh, S. K., Park, K., Kwak, I. S., & Vaseeharan, B. (2019). Effect of Amino Acid Substitution in the Penaeus monodon LGBP and Specificity Through Mutational Analysis. International Journal of Peptide Research and Therapeutics, 26,1789–1801.
118. Mansouri, K., Kleinstreuer, N., Abdelaziz, A. M., Alberga, D., Alves, V. M., Andersson, P. L., Selvaraj, C., … & Benfenati, E. (2020). CoMPARA: collaborative modeling project for androgen receptor activity. Environmental health perspectives, 128(2), 027002.
119. Chinnasamy, S., Selvaraj, G., Selvaraj, C., Kaushik, A. C., Kaliamurthi, S., Khan, A., … & Wei, D. Q. (2020). Combining in silico and in vitro approaches to identification of potent inhibitor against phospholipase A2 (PLA2). International Journal of Biological Macromolecules, 144, 53-66.
120. Yadav, R., Selvaraj, C., Aarthy, M., Kumar, P., Kumar, A., Singh, S. K., & Giri, R. (2020). Investigating into the molecular interactions of flavonoids targeting NS2B-NS3 protease from ZIKA virus through in-silico approaches. Journal of Biomolecular Structure and Dynamics, 39(1):272-284. PMID: 31920173
121. Chinnasamy, S., Selvaraj, G., Kaushik, A. C., Selvaraj, C., Singh, S. K., & Wei, D. Q. (2019). Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: Assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations. Journal of Biomolecular Structure and Dynamics, 38(14):4325-4335.
122. Panwar, U., Chandra, I., Selvaraj, C., & Singh, S. K. (2019). Current Computational Approaches for the Development of Anti-HIV Inhibitors: An Overview. Current pharmaceutical design, 25(31), 3390-3405.
123. Singh, S. P., Selvaraj, C., Knowar, B. K., Singh, S. K., Singh, C. B., & Sahoo, D. (2018). Competitive Inhibition of Quercetin and Apigenin at the ATP Binding site of D-Alanine-D-Alanine Ligase of Helicobacter pylori–A Molecular Modeling Approach. Current Biotechnology, 7(5), 340-348.
124. Ng, H. W., Leggett, C., Sakkiah, S., Pan, B., Ye, H., Wu, L., … & Hong, H. (2018). Competitive docking model for prediction of the human nicotinic acetylcholine receptor α7 binding of tobacco constituents. Oncotarget, 9(24), 16899.
125. K Singh, R., Lee, J. K., Selvaraj, C., Singh, R., Li, J., Kim, S. Y., & C Kalia, V. (2018). Protein engineering approaches in the post-genomic era. Current Protein and Peptide Science, 19(1), 5-15.
126. Sakkiah, S., Selvaraj, C., Gong, P., Zhang, C., Tong, W., & Hong, H. (2017). Development of estrogen receptor beta binding prediction model using large sets of chemicals. Oncotarget, 8(54), 92989.
127. Aarthy, M., Panwar, U., Selvaraj, C., & Singh, S. K. (2017). Advantages of structure-based drug design approaches in neurological disorders. Current neuropharmacology, 15(8), 1136-1155.
128. Nivedha, R. P., Suryanarayanan, V., Selvaraj, C., Singh, S. K., & Rajalakshmi, M. (2017). Chemopreventive effect of saponin isolated from Gymnema sylevestre on prostate cancer through in silico and in vivo analysis. Medicinal Chemistry Research, 26(9), 1915-1925.
129. Kim, T. S., Patel, S. K., Selvaraj, C., Jung, W. S., Pan, C. H., Kang, Y. C., & Lee, J. K. (2016). A highly efficient sorbitol dehydrogenase from Gluconobacter oxydans G624 and improvement of its stability through immobilization. Scientific reports, 6(1), 1-11.
130. Dhiman, S. S., Selvaraj, C., Li, J., Singh, R., Zhao, X., Kim, D., … & Lee, J. K. (2016). Phytoremediation of metal-contaminated soils by the hyperaccumulator canola (Brassica napus L.) and the use of its biomass for ethanol production. Fuel, 183, 107-114.
131. Sivakamavalli, J., Selvaraj, C., Singh, S. K., & Vaseeharan, B. (2016). Modeling of macromolecular proteins in prophenoloxidase cascade through experimental and computational approaches. Biotechnology and applied biochemistry, 63(6), 779-788.
132. Hong, H., Rua, D., Sakkiah, S., Selvaraj, C., Ge, W., & Tong, W. (2016). Consensus modeling for prediction of estrogenic activity of ingredients commonly used in sunscreen products. International journal of environmental research and public health, 13(10), 958.
133. Patel, S. K., Selvaraj, C., Mardina, P., Jeong, J. H., Kalia, V. C., Kang, Y. C., & Lee, J. K. (2016). Enhancement of methanol production from synthetic gas mixture by Methylosinus sporium through covalent immobilization. Applied Energy, 171, 383-391.
134. Sivakamavalli, J., Selvaraj, C., Singh, S. K., & Vaseeharan, B. (2016). In vitro and in silico studies on cell adhesion protein peroxinectin from Fenneropenaeus indicus and screening of heme blockers against activity. Journal of Molecular Recognition, 29(5), 186-198.
135. Bhardwaj, R., Kumar, R., Singh, S. K., Selvaraj, C., & Dubey, V. K. (2016). Understanding the importance of conservative hypothetical protein LdBPK_070020 in Leishmania donovani and its role in subsistence of the parasite. Archives of Biochemistry and Biophysics, 596, 10-21.
136. Muralidharan, A. R., Selvaraj, C., Singh, S. K., Sheu, J. R., Thomas, P. A., & Geraldine, P. (2015). Structure-based virtual screening and biological evaluation of a calpain inhibitor for prevention of selenite-induced cataractogenesis in an in vitro system. Journal of chemical information and modeling, 55(8), 1686-1697.
137. Sivakamavalli, J., Selvaraj, C., Singh, S. K., & Vaseeharan, B. (2015). Molecular cloning, relative expression, and structural analysis of pattern recognition molecule β‐glucan binding protein from mangrove crab Episesarma tetragonum. Biotechnology and applied biochemistry, 62(3), 416-423.
138. Sivakamavalli, J., Selvaraj, C., Singh, S. K., & Vaseeharan, B. (2014). Exploration of protein–protein interaction effects on α-2-macroglobulin in an inhibition of serine protease through gene expression and molecular simulations studies. Journal of Biomolecular Structure and Dynamics, 32(11), 1841-1854.
139. Yadav, S., Gupta, S., Selvaraj, C., Doharey, P. K., Verma, A., Singh, S. K., & Saxena, J. K. (2014). In silico and in vitro studies on the protein-protein interactions between Brugia malayi immunomodulatory protein calreticulin and human C1q. PloS one, 9(9), e106413.
140. Vijayalakshmi, P., Selvaraj, C., Shafreen, R. M. B., Singh, S. K., Pandian, S. K., & Daisy, P. (2014). Ligand‐based pharmacophore modelling and screening of DNA minor groove binders targeting Staphylococcus aureus. Journal of Molecular Recognition, 27(7), 429-437.
141. Muralidharan, A. R., Selvaraj, C., Singh, S. K., Jesudasan, C. N., Geraldine, P., & Thomas, P. A. (2014). Virtual screening based on pharmacophoric features of known calpain inhibitors to identify potent inhibitors of calpain. Medicinal Chemistry Research, 23(5), 2445-2455.
142. Sivakamavalli, J., Selvaraj, C., Singh, S. K., & Vaseeharan, B. (2014). Interaction investigations of crustacean β‐GBP recognition toward pathogenic microbial cell membrane and stimulate upon prophenoloxidase activation. Journal of Molecular Recognition, 27(4), 173-183.
143. Beema Shafreen, R. M., Selvaraj, C., Singh, S. K., & Karutha Pandian, S. (2014). In silico and in vitro studies of cinnamaldehyde and their derivatives against LuxS in Streptococcus pyogenes: effects on biofilm and virulence genes. Journal of Molecular Recognition, 27(2), 106-116.
144. Suryanarayanan, V., Kumar Singh, S., Kumar Tripathi, S., Selvaraj, C., Konda Reddy, K., & Karthiga, A. (2013). A three-dimensional chemical phase pharmacophore mapping, QSAR modelling and electronic feature analysis of benzofuran salicylic acid derivatives as LYP inhibitors. SAR and QSAR in Environmental Research, 24(12), 1025-1040.
145. Reddy, K. K., Singh, S. K., Tripathi, S. K., & Selvaraj, C. (2013). Identification of potential HIV-1 integrase strand transfer inhibitors: in silico virtual screening and QM/MM docking studies. SAR and QSAR in Environmental Research, 24(7), 581-595.
146. Shafreen, R. M. B., Selvaraj, C., Singh, S. K., & Pandian, S. K. (2013). Exploration of fluoroquinolone resistance in Streptococcus pyogenes: comparative structure analysis of wild‐type and mutant DNA gyrase. Journal of Molecular Recognition, 26(6), 276-285.
147. Reddy, K. K., Singh, S. K., Tripathi, S. K., Selvaraj, C., & Suryanarayanan, V. (2013). Shape and pharmacophore-based virtual screening to identify potential cytochrome P450 sterol 14α-demethylase inhibitors. Journal of Receptors and Signal Transduction, 33(4), 234-243.
148. Tripathi, S. K., Selvaraj, C., Singh, S. K., & Reddy, K. K. (2012). Molecular docking, QPLD, and ADME prediction studies on HIV-1 integrase leads. Medicinal Chemistry Research, 21(12), 4239-4251.
149. Tripathi, S. K., Singh, S. K., Singh, P., Chellaperumal, P., Reddy, K. K., & Selvaraj, C. (2012). Exploring the selectivity of a ligand complex with CDK2/CDK1: a molecular dynamics simulation approach. Journal of Molecular Recognition, 25(10), 504-512.
150. Fazil, M. H. U. T., Kumar, S., Rao, N. S., Selvaraj, C., Singh, S. K., Pandey, H. P., & Singh, D. V. (2012). Comparative structural analysis of two proteins belonging to quorum sensing system in Vibrio cholerae. Journal of Biomolecular Structure and Dynamics, 30(5), 574-584.
151. Reddy, K. K., Singh, S. K., Dessalew, N., Tripathi, S. K., & Selvaraj, C. (2012). Pharmacophore modelling and atom-based 3D-QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors. Journal of enzyme inhibition and medicinal chemistry, 27(3), 339-347.
152. Daisy, P., Vijayalakshmi, P., Selvaraj, C., Singh, S. K., & Saipriya, K. (2012). Targeting multidrug resistant Mycobacterium tuberculosis HtrA2 with identical chemical entities of fluoroquinolones. Indian Journal of Pharmaceutical Sciences, 74(3), 217.
153. Rayalu, D. J., Selvaraj, C., Singh, S. K., Ganeshan, R., Kumar, N. U., & Seshapani, P. (2012). Homology modeling, active site prediction, and targeting the anti-hypertension activity through molecular docking on endothelin–B receptor domain. Bioinformation, 8(2), 81.
154. Daisy, P., Singh, S. K., Vijayalakshmi, P., Selvaraj, C., Rajalakshmi, M., & Suveena, S. (2011). A database for the predicted pharmacophoric features of medicinal compounds. Bioinformation, 6(4), 167.
155. Selvaraj, C*., Elakkiya, E., Prabhu, P., Velmurugan, D., Singh, S. K. (2024). Advances in QSAR through artificial intelligence and machine learning methods. In QSAR in Safety Evaluation and Risk Assessment (101-116). Academic Press. ISBN: 978-0-443-15339-6
156. Panwar, U., Murali, A., Khan, M. A., Selvaraj, C., & Singh, S. K. (2023). Virtual Screening Process: A Guide in Modern Drug Designing. In Computational Drug Discovery and Design (pp. 21-31). New York, NY: Springer US. ISBN: 978-1-0716-3440-0
157. Panwar, U., Khan, M. A., Selvaraj, C., & Singh, S. K. (2024). Therapeutic antibodies against cancer—A step toward the treatment. In Resistance to Anti-Cd20 Antibodies and Approaches for their Reversal (pp. 3-29). Academic Press. ISBN: 978-0-443-19200-5
158. Selvaraj, C*., Dinesh, DC., Rajaram, K., Sundaresan, S., Singh, SK. (2022). Macromolecular chemistry: An introduction. In-silico Approaches to Macromolecular Chemistry. ISBN: 978-0-323-90995-2
159. Selvaraj, C*., Yogeswari, C., Singh, S. K. (2022). Interaction of nanoparticles and nanocomposite with plant and environment. Plants and their Interaction to Environmental Pollution. https://doi.org/10.1016/B978-0-323-99978-6.00010-8
160. Selvaraj, C*., Yogeswari, C., Singh, S. K. (2022). Embelia ribes (False Black Pepper) and Gymnema sylvestre (Sugar Destroyer). In Herbs, Shrubs, and Trees of Potential Medicinal Benefits (pp. 113-132). CRC Press.
161. Selvaraj, C*., Yogeswari, C., Singh, S. K. (2021). Molecular features of potential medicinal plants compounds in enhancing human immune systems. Traditional Herbal Therapy for the Human Immune System: Introduction. ISBN: 978-036-76-8525-6
162. Selvaraj, C*., Singh, S. K. (2021). Ecofriendly microbial biopolymers: recent development, biodegradation, and applications. Microbial polymers. ISBN: 978-981-16-0045-6
163. Srivastava, V., Selvaraj, C*., Singh, S. K. (2021). Cheminformatics and QSAR. Advances in Bioinformatics. ISBN: 978-981-33-6191-1
164. Selvaraj, C*., & Singh, S. K. (2021). Computational and experimental binding interactions of Drug and β-Cyclodextrin as drug-delivery vehicle. Nanomaterials: Evolution and Advancement towards Therapeutic Drug Delivery”. ISBN: 978-1-68108-824-2
165. Selvaraj, C., & Singh, S. K. (2020). Phage Protein Interactions in the Inhibition Mechanism of Bacterial Cell. In Biocommunication of Phages. ISBN: 978-3-030-45885-0
166. Selvaraj, C* & Singh, S. K. (2019). Molecular Modeling and Drug Design Techniques in Microbial Drug Discovery. In Essentials of Bioinformatics, ISBN: 978-3-030-18375-2
167. Sugappriya, M., Sudarsanam, D., Joseph, J., Mir, M. A., & Selvaraj, C. (2019). Applications of Polyhydroxyalkanoates Based Nanovehicles as Drug Carriers. In Biotechnological Applications of Polyhydroxyalkanoates. ISBN: 978-981-13-3759-8
168. Omer, A., Suryanarayanan, V., Selvaraj, C., Singh, S. K., & Singh, P. (2015). Explicit drug re-positioning: Predicting novel drug–target interactions of the shelved molecules with QM/MM based approaches. In Advances in Protein Chemistry and Structural Biology (Vol. 100, pp. 89-112). Academic Press.
169. Selvaraj, C., Singh, S. K. (2013) CAVD-Computer Aided Vaccine Design: Prevention is better than Cure. Advances in Applied Information and Knowledge Management Practices. 16. 309-328.
170. Omer, A., Singh, RK, Selvaraj, C., Singh, SK., Singh, P. (2013) Predictive Toxicology-Machine Learning Approach. Advance in Applied Information and Knowledge Management Practices. 10, 177-206.
171. Selvaraj, C., Tripathi, S. K., Singh, S. K. (2011). Active Sites prediction on molecular modeling studies. Applied Computational Biology and Statistics in Biotechnology and Bioinformatics. 23, 513-527.
172. Chandrabose Selvaraj*., Pedone, E., Lee, J. K., & Singh, S. K. Editorial: Molecular Level Atomistic and Structural Insights on Biological Macromolecules, Inhibition, and Dynamics Studies. Frontiers in Molecular Biosciences, 11, 1362215.
173. Sakkiah, S., Singh, B. K., Lee, K. W., & Selvaraj, C*. (2022) Novel Therapeutic Interventions Against Infectious Diseases: COVID-19. Frontiers in Pharmacology, 427.
174. Selvaraj, C*., Sakkiah, S., & Dinesh, D.C. (2022) Molecular Insights into Agonist/Antagonist Effects on Macromolecules Involved in Human Disease Mechanisms. Current Molecular Pharmacology.
175. Capasso, D., Gaetano, S.D., Selvaraj. C., Pedone, E. (2021). Editorial “Molecular Studies of Covid-19 Chemistry”. Frontiers in Chemistry. 31;9:729142.
176. Selvaraj, G., Selvaraj, C., & Wei, D. Q. (2020). Computational Advances in Chronic Diseases Diagnostics and Therapy-I. Current drug targets, 21(1), 1-2.
177. Selvaraj, G., Selvaraj, C., & Wei, D. Q. (2020). Computational Advances in Chronic Diseases Diagnostics and Therapy-II. Current drug targets, 21(2), 103-104.
