Publications

Research Articles

    2026

  1. Sibiya, A., Selvaraj, C., Desai, D., & Vaseeharan, B. Phenytoin as an emerging pollutant on non-target aquatic invertebrates: effects on Lamellidens marginalis. Drug and Chemical Toxicology, 1–12.Link

  2. Abhirami, R., Selvaraj, C., & Singh, S. K. Amyloid unravelled: computational modelling of the TasA enzyme in stabilizing biofilms in Bacillus cereus and its inhibitory profiles using a drug repurposing approach. SAR and QSAR in Environmental Research, 36(12), 1233–1262.Link

    3. 2025

  3. Selvaraj, C.,* Desai, D., & Sumitha, E. The quest to restore neuronal structure: Targeting cytoskeletal proteins in neurodegenerative diseases.Link

  4. Vijayalakshmi, P., Alfaiz, F., Vijayakumar, R., Desai, D., & Selvaraj, C.,* Pathogen-Specific Drug Metabolism in Tuberculosis: Enzymes, Metabolic Pathways, and New Horizons in Therapeutic Development. Microbial Pathogenesis, 108173.Link

  5. Das, M., Kiruthiga, C., Kathiresan, N., Desai, D., Cho, W. C., Selvaraj, C.,* & Kulanthaivel, L. Stem-like CD4+ T cells mediate T-cell state transitions to enhance tumor control and immunotherapy response.Link

  6. Swathilakshmi, A. V., Poonkothai, M., Subashini, P., Priyanka, J., Nachammai, K., Langeswaran, K., Selvaraj, C., Multivariate optimization and computational insights for the effective decolorization of reactive orange 107 using Rhizoclonium hieroglyphicum and its sustainable reuse potential. International Journal of Phytoremediation, 1-37.Link

  7. Selvaraj, C.,* Cho, W. C., Langeswaran, K., Alothaim, A. S., Vijayakumar, R., Jayaprakashvel, M., & Desai, D. Artificial intelligence in cancer care: revolutionizing diagnosis, treatment, and precision medicine amid emerging challenges and future opportunities. 3 Biotech, 15(10), 1-25.Link

  8. Gurunathan, R. S., Rajaram, A., Selvaraj, C., & Singh, S. K. Decoding pH-dependent structural dynamics of CHIKV nsP2 protease: insights from computational antiviral targeting. Molecular Diversity, 1-25.Link

  9. Selvaraj, C., Desai, D., de los Santos-Villalobos, S., Jayaprakashvel, M., Muthezhilan, R., & Singh, S. K. Marine-derived antimicrobial peptides (AMPs): Blue biotechnological assets for sustainable healthcare and circular bioeconomy.Link

  10. Das, M., Kiruthiga, C., Shafreen, R. B., Nachammai, K. T., Selvaraj, C.,* & Langeswaran, K. Harnessing the human microbiome and its impact on immuno-oncology and nanotechnology for next-generation cancer therapies. European Journal of Pharmacology, 177436.Link

  11. Thangamalai, M. S., Desai, D., & Selvaraj, C.,* Revolutionizing structural biology: AI-driven protein structure prediction from AlphaFold to next-generation innovations. Advances in Protein Chemistry and Structural Biology, 147, 1-19.Link

  12. Sibiya, A., Selvaraj, C.,* Velusamy, P., Nazar, A. K. A., & Vaseeharan, B. Ecotoxicological effects of titanium dioxide nanoparticles on the freshwater mussel Lamellidens marginalis: physiological disruption, oxidative stress, and ecological implications. Scientific Reports, 15(1), 13700.Link

  13. Selvaraj, C.,* Vijayalakshmi, P., Desai, D., & Manoharan, J.Proteostasis imbalance: Unraveling protein aggregation in neurodegenerative diseases and emerging therapeutic strategies. Advances in protein chemistry and structural biology, 146, 1-34.Link

  14. Kathiresan, N., Selvaraj, C., Subbaraj, G. K., & Langeswaran, K. Exploring neurosurgical interventions in Alzheimer’s disease: Current perspectives and future directions. Neurological Sciences, 46(4), 1925-1927.Link

  15. Selvaraj, C.,* Santhosh, R., Alothaim, A. S., Vijayakumar, R., Desai, D., Safi, S. Z., & Singh, S. K. Advances in cancer therapy: unveil the immunomodulatory protein involved in signaling pathways as molecular targets. Chemical Papers, 1-19.Link

  16. Arun Pravin, M., Selvaraj, C., & Singh, S. K. A multiscale in silico approach to impede the interaction between Dengue NS1 and Human RPL18, aiming to suppress the Dengue viral translation and proliferation. Molecular Simulation, 50(17-18), 1642-1665.Link

  17. Vijayalakshmi, P., Gowdham, M., Dinesh, D. C., Sibiya, A., Vaseeharan, B., & Selvaraj, C.,* Unveiling the guardians of the genome: The dynamic role of histones in DNA organization and disease. Advances in protein chemistry and structural biology, 143, 39-68.Link

    18. 2024

  18. Shiammala, P. N.; Duraimutharasan, N. K. B.; Vaseeharan, B.; Alothaim, A. S.; Al-Malki, E. S.3; Snekaa, B.; Safi, S. Z.; Singh, S. K.; Velmurugan, D.; Selvaraj, C*.; Exploring the Artificial Intelligence and Machine Learning Models in the Context of Drug Design Difficulties and Future Potential for the Pharmaceutical Sectors. Methods 2024. Link

  19. hasemian, M.; Babaahmadi-Rezaei, H.; Khedri, A.; Selvaraj, C.; The oncogenic role of SAMMSON lncRNA in tumorigenesis: A comprehensive review with especial focus on melanoma. Journal ofCellular and Molecular Medicine 2024, 1-8. Link

  20. 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 2024. Link

  21. Kathiresan, N.; Selvaraj, C.; Pandian, S.; Subbaraj, G. K.; Alothaim, A. S.; Safi, S. Z.; Kulathaivel, L., Proteomics and genomics insights on malignant osteosarcoma. Advances in Protein Chemistry and Structural Biology 2024. Link

  22. Selvaraj, C.; 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 2024, 11, 1362215. Link

  23. Selvaraj, C*.; Need for Genome specific personalized medicines in ORAL CANCER?. Oral Oncology Reports 2024, 10, 100276. Link

  24. Selvaraj, C*.; Technological update for oral health care with blockchain technologies. Oral Oncology Reports 2024, 10, 100337. Link

  25. Sibiya, A.; Selvaraj, C.; Singh, S. K.; Baskaralingam, V., 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 2024, 257, 119331. Link

  26. Selvaraj, C*.; Vijayalakshmi, P.; Alex, A. M.; Alothaim, A. S.; Vijayakumar, R.; Umapathy, V. R., Metalloproteins structural and functional insights into immunological patterns. Advances in Protein Chemistry and Structural Biology 2024. Link

  27. Madeshwaran, A; Vijayalakshmi, P; Umapathy, V. R.; Shanmugam, R.; Selvaraj, C*.; Unlocking estrogen receptor: Structural insights into agonists and antagonists for glioblastoma therapy. Advances in protein chemistry and structural biology 2024, 142, 1-24. Link

  28. Sangavi, P; Kumar, G.; Nachammai, K.; Selvaraj, C*.; Langeswaran, K., Explication of Pharmacological Proficiency of Phytoconstituents from Adansonia digitataBark: An In Vitro and In Silico Approaches. Scientifica 2024. Link

  29. Selvaraj, C*.; Vijayakumar, R.; Ashokkumar, V, Structural-level insights into the functional proteins MMO and MDH from methanotrophic bacteria for their reaction mechanism. Biomass and Bioenergy 2024, 190, 107413. Link

  30. Safi, S. Z.; Fazil, S.; Saeed, L.; Shah, H.; Arshad, M.; Alobaid, H. M.; Rehman, F.; Sharif, F.; Selvaraj, C.;Orakzai, A. H., Chitosan-and heparin-based advanced hydrogels: their chemistry, structure and biomedical applications. Chemical Papers 2024, 1-23. Link

  31. Kathiresan, N.; Selvaraj, C.; Subbaraj, G. K.; Langeswaran, K., Exploring neurosurgical interventions in Alzheimer's disease: current perspectives and future directions. Neurological Sciences 2024, 1-3. Link

    32. 2023

  32. Selvaraj, C.; Panwar, U.; Ramalingam, K. R.; Vijayakumar, R.; Singh, S. K., Exploring the macromolecules for secretory pathway in cancer disease. Advances in Protein Chemistry and Structural Biology 2023, 133, 55-83. Link

  33. Selvaraj, C*.; Ramalingam, K. R.; Velmurugan, D.; Singh, S. K., Transcriptional regulatory mechanisms and signaling networks in cancer. Advances in Protein Chemistry and Structural Biology2023. Link

  34. Kari, S.; Murugesan, A.; Thiyagarajan, R.; Kidambi, S.; Razzokov, J.; Selvaraj, C.; Kandhavelu, M.; Marimuthu, P, Bias-force guided simulations combined with experimental validations towards GPR17 modulators identification. Biomedicine & Pharmacotherapy 2023, 160, 114320. Link

  35. Nayarisseri, A.; Bhrdwaj, A.; Khan, A.; Sharma, K.; Shaheen, U.; Selvaraj, C.; Khan, M. A.; Abhirami, R.; Pravin, M. A.; Shri, G. R., Promoter--motif extraction from co-regulated genes and their relevance to co-expression using E. coli as a model. Briefings in Functional Genomics 2023, 22 (2), 204-216. Link

  36. Selvaraj, C*.; Dinesh, D. C.; Pedone, E. M.; Alothaim, A. S.; Vijayakumar, R.; Rudhra, Singh, S. K., SARS-Co V-2 ORF8 dimerization and binding mode analysis with class I MHC: computational approaches to identify COVID-19 inhibitors. Briefings in Functional Genomics 2023, elac046. Link

  37. Selvaraj, C.; Therapeutic targets in cancer treatment: Cell cycle proteins. Advances in Protein Chemistry and Structural Biology 2023, 135, 313-342. Link

  38. Bhrdwaj, A.; Abdalla, M.; Pande, A.; Madhavi, M.; Chopra, I.; Soni, L.; Vijayakumar, N.; Panwar, U.; Khan, M. A.; Selvaraj, C.; Prajapati, L., Structure-based virtual screening, molecular docking, molecular dynamics simulation of EGFR for the clinical treatment of glioblastoma. Applied Biochemistry and Biotechnology 2023, 195 (8), 5094-5119. Link

  39. Selvaraj, C*.; Safi, S. Z.; Vijayakumar, R., Circadian rhythms and cancer. Advances in Protein Chemistry and Structural Biology 2023. Link

  40. Ali Sultan, S. A.; Ahmed Khan, E; Wahab, A; Fatima, B.; Khalid, H.; Bahader, A.; Safi, S. Z.; Selvaraj, C.; Ali, A.; Alomar, S. Y., Assessing Leaching of Potentially Hazardous Elements from Cookware during Cooking: A Serious Public Health Concern. Toxics 2023, 11 (7), 640. Link

  41. Jinying, W.; Kerning, L.; Hanqing, T.; Xuqing, Z.; Muccee, F.; Xuan, L.; Yalin, L; Meiye, S.; Shumin, Z.; Selvaraj, C.; 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 2023, 50 (11), 9367-9378. Link

  42. Sultan, S. A. A.; Khan, F. A.; Wahab, A.; Fatima, B.; Khalid, H.; Bahader, A.; Safi, S. Z.; Selvaraj, C.; Ali, A.; Alomar, S. Y., Assessing Leaching of Potentially Hazardous Elements from Cookware during Cooking: A Serious Public Health Concern. Toxics 2023, 11 (7). Link

    43. 2022

  43. Choudhary, P.; Bhowmik, A.; Chakdar, H.; Khan, M.A.; Selvaraj, C.; Singh, S. K.; Murugan, K.; Kumar, S.; Saxena, A. K., Understanding the biological role of PqqB in Pseudomonas stutzeri using molecular dynamics simulation approach. Journal of Biomolecular Structure and Dynamics 2022, 40 (9), 4237-4249. Link

  44. Selvaraj, C*.; Dinesh, D. C.; Krafcikova, P.; Boura, E.; Aarthy, M.; Pravin, M.A.; Singh, S. K., Structural Understanding of SARS-CoV-2 Drug Targets, Active Site Contour Map Analysis and COVID-19 Therapeutics. Current molecular pharmacology 2022. Link

  45. Selvaraj, C*.; Chandra, I.; Singh, S. K., Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries. Molecular Diversity 2022, 1-21. Link

  46. Anjugam, M.; Iswarya, A.; Sibiya, A.; Selvaraj, C.; Singh, S. K.; Govindarajan, M.; Alharbi, N. S.; Kadaikunnan, S.; Khaled, J. M.; Sivakamavalli, J., Molecular interaction analysis of 3-1, 3 glucan binding protein with Bacillus licheniformis and evaluation of its immunostimulant property in Oreochromis mossambicus. Fish & Shellfish Immunology 2022. Link

  47. Selvaraj, C*.; Abhirami, R.; Vijayakumar, R.; Alfaiz, F A.; Singh, S. K., Immunological insights of selectins in human disease mechanism. Advances in Protein Chemistry and Structural Biology 2022. Link

  48. Sakkiah, S.; Singh, B. K.; Lee, K. W.; Selvaraj, C*.; Novel Therapeutic Interventions Against Infectious Diseases: COVID-19. Frontiers in Pharmacology 2022, 427. Link

  49. Selvaraj, C*.; Rudhra, O.; Alothaim, A. S.; Alkhanani, M.; Singh, S. K., Structure and chemistry of enzymatic active sites that play a role in the switch and conformation mechanism. Advances in protein chemistry and structural biology2022, 130, 59-83. Link

  50. Selvaraj, C*.; Sakkiah, S.; Dinesh, D. C., Molecular Insights into Agonist/Antagonist Effects on Macromolecules Involved in Human Disease Mechanisms. Current Molecular Pharmacology 2022, 15 (2), 263-264. Link

  51. Selvaraj, C*.; Shri, G. R.; Vijayakumar, R.; Alothaim, A. S.; Ramya, S.; Singh, S. K., Viral hijacking mechanism in humans through protein-protein interactions. Advances in Protein Chemistry and Structural Biology 2022, 131, 261-276. Link

  52. Selvaraj, C*.; Pravin, M. A.; Alhoqail, W. A.; Nayarisseri, A.; Singh, S. K., Intrinsically disordered proteins in viral pathogenesis and infections. Advances in Protein Chemistry and Structural Biology 2022, 132, 221-242. Link

    53. 2021

  53. Yadav, R.; Selvaraj, C.; Aarthy, M.; Kumar, P.; Kumar, A.; Singh, S. K.; Giri, R., Investigating into the molecular interactions of flavonoids targeting NS2B-NS3 protease from ZIKA virus through in-silico approaches. Journal of Biomolecular Structure and Dynamics 2021, 39 (1), 272-284. Link

  54. Umesh; Kundu, D.; Selvaraj, C.; Singh, S. K.; Dubey, V. K., Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target. Journal ofBiomolecular Structure and Dynamics 2021, 39 (9), 3428-3434. Link

  55. Sasidharan, S.; Selvaraj, C.; Singh, S. K.; Dubey, V. K.; Kumar, S.; Fialho, A. M.; Saudagar, P., Bacterial protein azurin and derived peptides as potential anti-SARS-CoV-2 agents: insights from molecular docking and molecular dynamics simulations. Journal ofBiomolecular Structure and Dynamics 2021, 39 (15), 5706-5721. Link

  56. Selvaraj, C*.; Panwar, U.; Dinesh, D. C.; Boura, E.; Singh, P.; Dubey, V. K.; Singh, S. K., Microsecond MD Simulation and Multiple-Conformation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease. Frontiers in Chemistry 2021, 8, 1179. Link

  57. Selvaraj, C*.; Dinesh, D. C.; Panwar, U.; Boura, E.; Singh, S. K., High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors against Mac1 Domain of SARS-CoV-2 Nsp3. IEEE/ACM Transactions on Computational Biology and Bioinformatics 2021. Link

  58. Selvaraj, C*.; Vierra, M.; Dinesh, D. C.; Abhirami, R.; Singh, S. K., Structural insights of macromolecules involved in bacteria-induced apoptosis in the pathogenesis of human diseases. Advances in Protein Chemistry and Structural Biology 2021, 126, 1-38. Link

  59. Smak, P; Selvaraj, C.; Tvaro5ka, I; Ko~a, J., Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening study. Glycobi0logy 2021. Link

  60. Selvaraj, C*.; Selvaraj, G.; Ismail, R. M.; 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 2021. Link

  61. Selvaraj, C*.; Singh, S. K., Computational and Experimental Binding Interactions of Drug and g3-Cyclodextrin as a Drug Delivery Vehicle. In Nanomaterials: Evolution and Advancement towards Therapeutic Drug Delivery, Bentham Science Publishers: 2021; Vol. 2, pp 151-193. Link

  62. Kaliamurthi, S.; Selvaraj, G.; Selvaraj, C.; Singh, S. K.; Wei, D.-Q.; Peslherbe, G. H., Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19. International Journal of Molecular Sciences 2021, 22 (13), 7071. Link

  63. Velmurugan, K.; Don, D.; Kannan, R.; Selvaraj, C.; VishnuPriya, S.; Selvaraj, G.; Singh, S.; Nandhakumar, R., Synthesis, antibacterial, anti-oxidant and molecular docking studies of imidazoquinolines. Heliyon 2021, 7 (7). Link

  64. Capasso, D.; Di Gaetano, S.; Selvaraj, C.; Pedone, E., Molecular Studies of Covid-19 Chemistry. Frontiers in Chemistry. SA: 2021; Vol. 9, p 729142. Link

  65. Sakkiah, S.; Selvaraj, C.; Guo, W.; Liu, J; Ge, W.; Patterson, T. A.; Hong, H., Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-ex by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations. International Journal ofMolecular Sciences 2021, 22 (17), 9371. Link

    66. 2020

  66. Selvaraj, C*.; Selvaraj, G.; Kaliamurthi, S.; Cho, W.; Wei, D.; Singh, S., Ion channels as therapeutic targets for type 1 diabetes mellitus. Current drug targets 2020. Link

  67. Chinnasamy, S.; Selvaraj, G.; Kaushik, A. C.; Kaliamurthi, S.; Selvaraj, C.; Singh, S. K.; Thirugnanasambandam, R.; Gu, K.; Wei, D.-Q., 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 2020, 1-16. Link

  68. Sivakamavalli, J.; Selvaraj, C.; Singh, S. K.; Park, K.; Kwak, I.-S.; Vaseeharan, B., Effect of Amino Acid Substitution in the Penaeus monodon LGBP and Specificity Through Mutational Analysis. International Journal of Peptide Research and Therapeutics 2020, 1-13. Link

  69. Chinnasamy, S.; Selvaraj, G.; Selvaraj, C.; Kaushik, A. C.; Kaliamurthi, S.; Khan, A.; Singh, S. K.; Wei, D.-Q., Combining in silico and in vitro approaches to identification of potent inhibitor against phospholipase A2 (PLA2). International Journal of Biological Macromolecules 2020, 144, 53-66. Link

  70. Selvaraj, G.; Selvaraj, C.; Wei., D.-Q., Computational Advances in Chronic Diseases Diagnostics and Therapy - II. Current Drug Targets 2020, 21 (2), 103-104. Link

  71. Mansouri K, Kleinstreuer N, Abdelaziz AM, Alberga D, Alves VM, Andersson PL, Andrade CH, Bai F, Balabin I, Ballabio D, Benfenati E, Bhhatarai B, Boyer S, Chen J, Consonni V, Farag S, Fourches D, García-Sosa AT, Gramatica P, Grisoni F, Grulke CM, Hong H, Horvath D, Hu X, Huang R, Jeliazkova N, Li J, Li X, Liu H, Manganelli S, Mangiatordi GF, Maran U, Marcou G, Martin T, Muratov E, Nguyen DT, Nicolotti O, Nikolov NG, Norinder U, Papa E, Petitjean M, Piir G, Pogodin P, Poroikov V, Qiao X, Richard AM, Roncaglioni A, Ruiz P, Rupakheti C, Sakkiah S, Sangion A, Schramm KW, Selvaraj, C.; Shah I, Sild S, Sun L, Taboureau O, Tang Y, Tetko IV, Todeschini R, Tong W, Trisciuzzi D, Tropsha A, Van Den Driessche G, Varnek A, Wang Z, Wedebye EB, Williams AJ, Xie H, Zakharov AV, Zheng Z, Judson RS. CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity. Environ Health Perspect. 2020 Feb;128(2):27002. Link

  72. Selvaraj, G.; Selvaraj, C.; Wei, D.-Q., Computational Advances in Chronic Diseases Diagnostics and Therapy. Current Drug Targets 2020, 21 (1), 1-2. Link

  73. Jeyachandran, S.; Selvaraj, C.; Singh, S. K.; Baskaralingam, V; Park, K.; Kwak, I.-S., Characterization and structural analysis of prophenoloxidase in mud crab Scylla serrata and discovering novel chemical inhibitors through virtual screening. Structural Chemistry 2020, 1-22. Link

  74. Tvaroka, I; Selvaraj, C.; Koa, J., Selectins The Two Dr. Jekyll and Mr. Hyde Faces of Adhesion Molecules-A Review. Molecules 2020, 25 (12), 2835. Link

  75. Selvaraj, C*.; Dinesh, D. C.; Panwar, U.; Abhirami, R.; Boura, E.; Singh, S. K., Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19. Journal ofBiomolecular Structure and Dynamics 2020, 1-12. Link

  76. Khandelwal, R.; Nayarisseri, A.; Madhavi, M.; Selvaraj, C.; Panwar, U.; Sharma, K.; Hussain, T.; Singh, S. K., Shape- based Machine Learning Models for the Potential Novel COVID-19 Protease Inhibitors Assisted by Molecular Dynamics Simulation. Current topics in medicinal chemistry 2020. Link

  77. Shree, P.; Mishra, P.; Selvaraj, C.; Singh, S. K.; Chaube, R.; Garg, N.; Tripathi, Y. B., 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 2020, 1-14. Link

  78. Choudhary, P.; Chakdar, H.; Singh, D.; Selvaraj, C.; Kumar, S.; Singh, S. K.; Saxena, A. K., Computational studies reveal Piperene, the predominant oleoresin of Black Pepper (Piper nigrum) as a potential inhibitor of SARS-CoV-2(COVID-19). Current Science 2020. Link

    79. 2019

  79. Panwar, U.; Chandra, I.; Selvaraj, C.; Singh, S. K., Current Computational Approaches for the Development of Anti• HIV Inhibitors: An Overview. Current pharmaceutical design 2019, 25 (31), 3390-3405. Link

    80. 2018

  80. K Singh, R.; Lee, J.-K.; Selvaraj, C.; Singh, R.; Li, J; Kim, S.-Y.; C Kalia, V., Protein Engineering Approaches in the Post-Genomic Era. Current Protein and Peptide Science 2018, 19 (1), 5-15. Link

  81. Selvaraj, C.; Sakkiah, S.; Tong, W.; Hong, H., Molecular dynamics simulations and applications in computational toxicology and nanotoxicology. Food and Chemical Toxicology 2018. Link

  82. Wen Ng, H.; Leggett, C.; Sakkiah, S.; Pan, B.; Ye, H.; Wu, L.; Selvaraj, C.; Tong, W.; and Hong, H., Competitive docking model for prediction of the human nicotinic acetylcholine receptor α7 binding of tobacco constituents. Oncotarget 2018. Link

  83. Selvaraj, C*.; Singh, S., Computational and experimental binding mechanism of DNA-drug interactions. Current pharmaceutical design 2018. Link

  84. Selvaraj, C*.; Priya, R.; Singh, S., Exploring the biology and structural architecture of sortase role on Biofilm formation in gram positive pathogens. Current topics in medicinal chemistry 2018. Link

  85. Singh, S. P.; Selvaraj, C.; Knowar, B. K.; Singh, S. K.; Singh, C. B.; Sahoo, D., Competitive Inhibition of Quercetin and Apigenin at the ATP Binding site of D-Alanine-D-Alanine Ligase of Helicobacter pylori - A Molecular Model-ing Approach. Current Biotechnology 2018. Link

    86. 2017

  86. Aarthy, M.; Panwar, U.; Selvaraj, C.; Singh, S. K., Advantages ofstructure-based drug design approaches in neurological disorders. Current neuropharmac0logy 2017, 15 (8), 1136-1155. Link

  87. Pon Nivedha, R.; Suryanarayanan, V; Selvaraj, C.; Singh, S. K.; Rajalakshmi, M., Chemopreventive effect of saponin isolated from Gymnema sylevestre on prostate cancer through in silico and in vivo analysis. Medicinal Chemistry Research 2017, 26, 1915-1925. Link

  88. Sakkiah, S.; Selvaraj, C.; Gong, P.; Zhang, C.; Tong, W. Hong; Huixiao, Development of estrogen receptor beta binding prediction model using large sets of chemicals. oncotarget 2017. Link

    89. 2016

  89. Sivakamavalli, J.; Selvaraj, C.; Singh, S. K.; Vaseeharan, B., Modeling of macromolecular proteins in prophenoloxidase cascade through experimental and computational approaches. Biotechnology and applied biochemistry 2016, 63 (6), 779-788. Link

  90. Sivakamavalli, J.; Selvaraj, C.; Singh, S. K.; Vaseeharan, B., 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 2016, 29 (5), 186-198. Link

  91. Bhardwaj, R.; Kumar, R.; Singh, S. K.; Selvaraj, C.; Dubey, V. K., 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 2016, 596, 10-21. Link

  92. Mardina, P.; J; Patel, S. K.; Kim, I.-W.; Lee, J.-K.; Selvaraj, C.; Potential of immobilized whole-cell Methylocella tundrae as a biocatalyst for methanol production from methane. Journal of Microbiology and Biotechnology, 2016. Link

  93. Patel, S. K; Selvaraj, C.; Mardina, P.; Jeong, J.-H.; Kalia, V C.; Kang, Y. C.; Lee, J.-K., Enhancement of methanol production from synthetic gas mixture by Methylosinus sporium through covalent immobilization. Applied Energy 2016, 171, 383-391. Link

  94. Dhiman, S.S.; Selvaraj, C.; Li, J; Singh, R.; Zhao, X.; Kim, D.; Kim, J. Y. Kang, Y. C.; Lee, J.-K., Phytoremediation of metal-contaminated soils by the hyperaccumulator canola (Brassica napus L.) and the use of its biomass for ethanol production. Fuel 2016, 183, 107-114. Link

  95. Selvaraj, C.; Krishnasamy, G. Jagtap, S. S.3; Patel, S. K.; Dhiman, S.S.; Kim, T.-S.; Singh, S. K;Lee, J.-K., Structural insights into the binding mode of d-sorbitol with sorbitol dehydrogenase using QM-polarized ligand docking and molecular dynamics simulations. Biochemical Engineering Journal 2016, 114, 244-256. Link

  96. Kim, T.-S.; Patel, S. K.; Selvaraj, C.; Jung, W.-S.; Pan, C.-H.; Kang, Y. C; Lee, J.-K., A highly efficient sorbitol dehydrogenase from Gluconobacter oxydans G624 and improvement of its stability through immobilization. Scientific Reports 2016, 6. Link

  97. Hong, H.; Rua, D.; Sakkiah, S.; Selvaraj, C.; Ge, W.; Tong, W., Consensus Modeling for Prediction ofEstrogenic Activity of Ingredients Commonly Used in Sunscreen Products. International Journal ofEnvironmental Research and Public Health 2016, 13 (10), 958. Link

    98. 2015

  98. Sivakamavalli, J; Selvaraj, C.; Singh, S. K.; Vaseeharan, B., Molecular cloning, relative expression, and structural analysis of pattern recognition molecule g-glucan binding protein from mangrove crab Episesarma tetragonum. Biotechnology and applied biochemistry 2015, 62 (3), 416-423. Link

  99. Selvaraj, C.; Omer, A.; Singh, P.; Singh, S. K., Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors. Molecular Biosystems 2015, 11 (1), 178-189. Link

  100. Muralidharan, A. R.; Selvaraj, C.; Singh, S. K.; Sheu, J.-R.; Thomas, P. A.; Geraldine, P., Structure-Based Virtual Screening and Biological Evaluation of a Calpain Inhibitor for Prevention of Selenite-Induced Cataractogenesis in an in Vitro System. Journal ofchemical information and modeling 2015, 55 (8), 1686-1697. Link

  101. Selvaraj, C.; Priya, R. B.; Lee, J.-K.; Singh, S. K., Mechanistic insights of SrtA--LPXTG blockers targeting the transpeptidase mechanism in Streptococcus mutans. RSC Advances 2015, 5 (122), 100498-100510. Link

  102. Omer, A.; Suryanarayanan, V; Selvaraj, C.; Singh, S. K; Singh, P., 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, Elsevier: 2015; Vol. 100, pp 89-112. Link

  103. Singh, S. K; Selvaraj, C.; 182 Molecular recognition between active site contour maps and ligand pharmacophoric sites predicts the future leads of HTLV-PR inhibitors. Journal of Biomolecular Structure and Dynamics 2015, 33 (supl), 120-120. Link

    104. 2014

  104. Selvaraj, C.; Singh, S. K., Validation of potential inhibitors for SrtA against Bacillus anthracis by combined approach of ligand-based and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 2014, 32 (8), 1333 - 1349. Link

  105. Sivakamavalli, J.; Selvaraj, C.; Singh, S. K.; Vaseeharan, B., Exploration of protein-protein interaction effects on cx-2- macroglobulin in an inhibition of serine protease through gene expression and molecular simulations studies. Journal of Biomolecular Structure and Dynamics 2014, 32 (11), 1841-1854. Link

  106. Muralidharan, A. R.; Selvaraj, C.; Singh, S. K.; Jesudasan, C. N.; Geraldine, P.; Thomas, P. A., Virtual screening based on pharmacophoric features of known calpain inhibitors to identify potent inhibitors of calpain. Medicinal Chemistry Research 2014, 23 (5), 2445-2455. Link

  107. Selvaraj, C.; Singh, P.; Singh, S. K., Investigations on the interactions of Phage-derived peptides against the SrtA mechanism in Bacillus anthracis. Applied biochemistry and biotechnology 2014, 172, 1790-1806. Link

  108. Beema Shafreen, R. M.; Selvaraj, C.; Singh, S. K.; Karutha Pandian, S., 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 2014, 27 (2), 106-116. Link

  109. Selvaraj, C.; Sivakamavalli, J; Baskaralingam, V; Singh, S. K., Virtual screening of LPXTG competitive SrtA inhibitors targeting signal transduction mechanism in Bacillus anthracis: a combined experimental and theoretical study. Journal ofReceptors and Signal Transduction 2014, 34 (3), 221-232. Link

  110. Sivakamavalli, J.; Selvaraj, C.; Singh, S. K.; Vaseeharan, B., Interaction investigations of crustacean g-GBP recognition toward pathogenic microbial cell membrane and stimulate upon prophenoloxidase activation. Journal of Molecular Recognition 2014, 27 (4), 173-183. Link

  111. Selvaraj, C.; Sivakamavalli, J.; Vaseeharan, B.; Singh, P.; Singh, S. K., Structural elucidation of SrtA enzyme in Enterococcus faecalis: an emphasis on screening of potential inhibitors against the biofilm formation. Molecular BioSystems 2014, 10 (7), 1775-1789. Link

  112. Selvaraj, C.; Singh, P.; Singh, S. K., Molecular modeling studies and comparative analysis on structurally similar HTLV and HIV protease using HIV-PR inhibitors. Journal ofReceptors and Signal Transduction 2014, 34 (5), 361-371. Link

  113. Vijayalakshmi, P; Selvaraj, C.; Shafreen, R. M. B.; Singh, S. K.; Pandian, S. K.; Daisy, P, Ligand-based pharmacophore modelling and screening of DNA minor groove binders targeting Staphylococcus aureus. Journal of Molecular Recognition 2014, 27 (7), 429-437. Link

  114. Selvaraj, C.; Bharathi Priya, R.; Singh, S. K., Communication of y Phage Lysin plyG Enzymes Binding toward SrtA for Inhibition of Bacillus Anthracis: Protein-Protein Interaction and Molecular Dynamics Study. Cell communication & adhesion 2014, 21 (5), 257-265. Link

  115. Selvaraj, C.; Sivakamavalli, J; Vaseeharan, B.; Singh, P.; Singh, S. K., Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical study. Journal of Molecular Modeling 2014, 20, 1-15. Link

  116. Yadav, S.; Gupta, S.; Selvaraj, C.; Doharey, P K.; Verma, A.; Singh, S. K.; Saxena, J. K., In silico and in vitro studies on the protein-protein interactions between Brugia malayi immunomodulatory protein calreticulin and human C1q. PloS one 2014, 9 (9), e106413. Link

  117. Selvaraj, C.; Singh, P.; Singh, S. K., Molecular insights on analogs of HIV PR inhibitors toward HTLV-1 PR through QM/MM interactions and molecular dynamics studies: comparative structure analysis of wild and mutant HTLV-1 PR. Journal of Molecular Recognition 2014, 27 (12), 696-706. Link

    118. 2013

  118. Vijayalakshmi, P; Selvaraj, C.; Singh, S. K.; Nisha, J; Saipriya, K.; Daisy, P., Exploration of the binding of DNA binding ligands to Staphylococcal DNA through QM/MM docking and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 2013, 31 (6), 561-571. Link

  119. Reddy, K.; Singh, S.; Tripathi, S.; Selvaraj, C.; Identification of potential HIV-1 integrase strand transfer inhibitors: In silico virtual screening and QM/MM docking studies. SAR and QSAR in Environmental Research 2013, 24 (7), 581-595. Link

  120. Shafreen, R. M. B.; Selvaraj, C.; Singh, S. K.; Pandian, S. K., Exploration of fluoroquinolone resistance in Streptococcus pyogenes: comparative structure analysis of wild-type and mutant DNA gyrase. Journal of Molecular Recognition 2013, 26 (6), 276-285. Link

  121. Reddy, K. K.; Singh, S. K.; Tripathi, S. K.; Selvaraj, C.; Suryanarayanan, V, Shape and pharmacophore-based virtual screening to identify potential cytochrome P450 sterol 140-demethylase inhibitors. Journal of Receptors and Signal Transduction 2013, 33 (4), 234-243. Link

  122. Suryanarayanan, V; Kumar Singh, S.; Kumar Tripathi, S.; Selvaraj, C.; Konda Reddy, K.; Karthiga, A., 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 2013, 24 ( 12), 1025-1040. Link

  123. Selvaraj, C.; Singh, S. K. In The molecular level energy calculation and Molecular dynamics studies on structurally similar HTLV and HIV protease enzymes using HIV-PR inhibitors, IWBBIO, 2013; pp 181-182. Link

  124. Singh, P.; Singh, S. K.; Selvaraj, C.; Singh, R. K., 195 In silico study on HIV-PRis substructures to terminate proteolytic activity in HTLV. Journal of Biomolecular Structure and Dynamics 2013, 31 (sup1), 127-127. Link

  125. Singh, S. K; Selvaraj, C.; 186 Molecular dynamics and ligand based studies for the validation of potential inhibitors for SrtA against Bacillus anthracis. Journal of Biomolecular Structure and Dynamics 2013, 31 (sup1), 119-120. Link

    126. 2012

  126. Reddy, K. K.; Singh, S. K.; Dessalew, N.; Tripathi, S. K.; Selvaraj, C.; Pharmacophore modelling and atom-based 3D• QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry 2012, 27 (3), 339-347. Link

  127. Selvaraj, C.; Singh, S. K.; Tripathi, S. K.; Reddy, K. K.; Rama, M., In silico screening of indinavir-based compounds targeting proteolytic activity in HIV PR: binding pocket fit approach. Medicinal Chemistry Research 2012, 21, 4060 - 4068. Link

  128. Tripathi, S. K.; Selvaraj, C.; Singh, S. K.; Reddy, K. K., Molecular docking, QPLD, and ADME prediction studies on HIV-1 integrase leads. Medicinal Chemistry Research 2012, 21, 4239-4251. Link

  129. Rayalu, D. J.; Selvaraj, C.; Singh, S. K.; Ganeshan, R.; Kumar, N. U.; Seshapani, P., Homology modeling, active site prediction, and targeting the anti hypertension activity through molecular docking on endothelin-B receptor domain. Bioinformation 2012, 8 (2), 81. Link

  130. Fazil, M. H. U. T.; Kumar, S.; Rao, N. S.; Selvaraj, C.; Singh, S. K.; Pandey, H. P.; Singh, D. V., Comparative structural analysis of two proteins belonging to quorum sensing system in Vibrio cholerae. Journal of Biomolecular Structure and Dynamics 2012, 30 (5), 574-584. Link

  131. Tripathi, S. K.; Singh, S. K.; Singh, P.; Chellaperumal, P.; Reddy, K. K.; Selvaraj, C.; Exploring the selectivity of a ligand complex with CDK2/CDKI: a molecular dynamics simulation approach. Journal of Molecular Recognition 2012, 25 (10), 504-512. Link

  132. Daisy, P.; Vijayalakshmi, P.; Selvaraj, C.; Singh, S.; Saipriya, K., Targeting multidrug resistant Mycobacterium tuberculosis HtrA2 with identical chemical entities of fluoroquinolones. Indian journal ofpharmaceutical sciences 2012, 74 (3), 217. Link

    133. 2011

  133. Selvaraj, C.; Tripathi, S. K.; Reddy, K. K.; Singh, S. K., Tool development for Prediction of pIC50 values from the 1C50 values-A pIC50 value calculator. Current Trends in Biotechnology and Pharmacy 2011, 5 (2), 1104-1109. Link

  134. Daisy, P.; Singh, S. K.; Vijayalakshmi, P.; Selvaraj, C.; Rajalakshmi, M.; Suveena, S., A database for the predicted pharmacophoric features of medicinal compounds. Bioinformation 2011, 6 (4), 167. Link

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