Publications

Research Articles

    2025

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

    15. 2024

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

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

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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

    29. 2023

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

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

  35. 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

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

  37. 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

  38. 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

  39. 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

    40. 2022

  40. 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

  41. 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

  42. 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

  43. 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

  44. 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

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

  46. 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

  47. 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

  48. 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

  49. 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

    50. 2021

  50. 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

  51. 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

  52. 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

  53. 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

  54. 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

  55. 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

  56. 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

  57. 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

  58. 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

  59. 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

  60. 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

  61. 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

  62. 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

    63. 2020

  63. 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

  64. 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

  65. 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

  66. 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

  67. 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

  68. 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

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

  70. 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

  71. 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

  72. 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

  73. 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

  74. 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

  75. 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

    76. 2019

  76. 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

    77. 2018

  77. 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

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

  79. 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

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

  81. 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

  82. 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

    83. 2017

  83. 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

  84. 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

  85. 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

    86. 2016

  86. 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

  87. 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

  88. 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

  89. 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

  90. 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

  91. 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

  92. 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

  93. 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

  94. 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

    95. 2015

  95. 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

  96. 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

  97. 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

  98. 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

  99. 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

  100. 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

    101. 2014

  101. 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

  102. 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

  103. 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

  104. 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

  105. 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

  106. 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

  107. 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

  108. 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

  109. 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

  110. 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

  111. 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

  112. 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

  113. 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

  114. 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

    115. 2013

  115. 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

  116. 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

  117. 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

  118. 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

  119. 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

  120. 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

  121. 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

  122. 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

    123. 2012

  123. 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

  124. 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

  125. 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

  126. 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

  127. 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

  128. 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

  129. 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

    130. 2011

  130. 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

  131. 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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