Publications:

Journal Articles

• Arya, P. K., Barik, K., & Kumar, A. (2025). Targeting spermidine synthase in Leishmania donovani: Molecular docking and molecular dynamics simulation-based evaluation of Indian medicinal plant phytochemicals. In Silico Pharmacology, 14. https://doi.org/10.1007/s40203-025-00525-z
• Barik, K., Kumar, M., Arya, P. K., & Kumar, A. (2025). Targeting thymidylate kinase of Mycoplasma genitalium with phytochemicals: Insights from molecular docking and dynamics studies. In Silico Pharmacology, 13. https://doi.org/10.1007/s40203-025-00484-5
• Barik, K., & Kumar, A. (2025). Identification of diagnostic biomarkers in diabetic retinopathy using machine learning and RNA sequencing data. In Silico Research in Biomedicine, 1. https://doi.org/10.1016/j.insi.2025.100069
• Barik, K., Kumar, M., Arya, P. K., & Kumar, A. (2025). STDdb: A curated database for sexually transmitted diseases. Next Research, 2. https://doi.org/10.1016/j.nexres.2025.100206
• Mandal, P., Barik, K., Kumar, A., Agarwal, S., & Singh, D. V. (2025). Identifying potent ABCG2 inhibitors from the COCONUT database of natural compounds to overcome drug resistance in breast cancer: A comprehensive in silico study targeting ATP-binding cassette (ABC) transporter G2. In Silico Pharmacology, 14. https://doi.org/10.1007/s40203-025-00521-3
• Sahoo, R. K., Tripathi, S. K., Barik, K., Biswal, S., Patra, S. K., Panda, S. S., Kumar, A., & Biswal, B. K. (2025). Piperlongumine triggers reactive oxygen species-driven mitochondrial dysfunction leading to apoptosis in human colon cancer cells. BioFactors, 51. https://doi.org/10.1002/biof.70050
• Yadav, P. K., Ojha, K. K., Kumar, A., & Singh, A. K. (2025). 3D-QSAR based computational screening of potent ligands against L-type calcium channel (LTCC) protein structure for iron overload in β-thalassemia. Computers in Biology and Medicine, 194. https://doi.org/10.1016/j.compbiomed.2025.110551
• Barik, K., Mandal, P., Arya, P. K., Singh, D. V., & Kumar, A. (2024). Virtual screening and molecular dynamics simulations of phytochemicals targeting cofactor-independent phosphoglycerate mutase in antimicrobial-resistant Mycoplasma genitalium. 3 Biotech, 14. https://doi.org/10.1007/s13205-024-04082-8
• Arya, P. K., Barik, K., Singh, A. K., & Kumar, A. (2023). Molecular docking and simulation studies of medicinal plant phytochemicals with Leishmania donovani adenosylmethionine decarboxylase. Journal of Applied Biology and Biotechnology, 12(1). https://doi.org/10.7324/JABB.2024.151432
• Arya, P. K., Barik, K., Singh, A. K., & Kumar, A. (2023). Databases and web resources for neglected tropical disease research. Journal of Applied Pharmaceutical Science, 13(8), 043–054. https://doi.org/10.7324/JAPS.2023.137884
• Arya, P. K., Mandal, P., Barik, K., Singh, D. V., & Kumar, A. (2023). Computational evaluation of phytochemicals targeting DNA topoisomerase I in Leishmania donovani. Journal of Biomolecular Structure & Dynamics. Advance online publication. https://doi.org/10.1080/07391102.2023.2256865
• Barik, K., Arya, P. K., Singh, A. K., & Kumar, A. (2023). Identification of phytochemical inhibitors targeting phosphate acetyltransferase of Mycoplasma genitalium. Molecular Diversity. Advance online publication. https://doi.org/10.1007/s11030-023-10681-z
• Barik, K., Arya, P. K., Singh, A. K., & Kumar, A. (2022). Potential therapeutic targets for combating Mycoplasma genitalium. 3 Biotech, 13(1). https://doi.org/10.1007/s13205-022-03423-9
• Yadav, K. K., Kumar, A., & Singh, A. K. (2022). A systems biology approach towards oral cancer using computational tools and techniques. Chemometrics and Intelligent Laboratory Systems, 231. https://doi.org/10.1016/j.chemolab.2022.104709
• Babu, P. J., Das, R. K., Kumar, A., & Bora, U. (2011). Microwave-mediated synthesis of gold nanoparticles using coconut water. International Journal of Green Nanotechnology, 3(1). https://doi.org/10.1080/19430892.2011.574534
• Kumar, A., & Bora, U. (2011). In silico inhibition studies of NF-κB p50 subunit by curcumin and its natural derivatives. Medicinal Chemistry Research, 21(10). https://doi.org/10.1007/s00044-011-9873-0
• Kumar, A., & Bora, U. (2012). In silico inhibition studies of Jun–Fos–DNA complex formation by curcumin derivatives. International Journal of Medicinal Chemistry. https://doi.org/10.1155/2012/316972
• Kumar, A., & Bora, U. (2012). Molecular docking studies on inhibition of Stat3 dimerization by curcumin natural derivatives and its conjugates with amino acids. Bioinformation, 8(20). https://doi.org/10.6026/97320630008988
• Kumar, A., & Bora, U. (2013). Interactions of curcumin and its derivatives with nucleic acids and their implications. Mini Reviews in Medicinal Chemistry, 13(2). https://doi.org/10.2174/1389557511313020007
• Kumar, A., & Bora, U. (2014). Molecular docking studies of curcumin natural derivatives with DNA topoisomerase I and II–DNA complexes. Interdisciplinary Sciences: Computational Life Sciences, 6(4). https://doi.org/10.1007/s12539-012-0048-6
• Kumar, A., Chetia, H., Sharma, S., Kabiraj, D., & Bora, U. (2015). Curcumin resource database. Database: The Journal of Biological Databases and Curation. https://doi.org/10.1093/database/bav070
• Singh, D., Chetia, H., Kabiraj, D., Sharma, S., Kumar, A., Sharma, P., Deka, M., & Bora, U. (2016). A comprehensive view of the web-resources related to sericulture. Database: The Journal of Biological Databases and Curation. https://doi.org/10.1093/database/baw086

Book Chapters:

• Kumar, A., & Barik, K. (2024). 2-Deoxy-D-glucose and its derivatives: Dual role in diagnostics and therapeutics. In 2-Deoxy-D-glucose: Chemistry and biology (pp. 84–128). Bentham Science Publishers. https://doi.org/10.2174/9789815305159124010009
• Kumar, A., & Ojha, K. K. (2023). Molecular dynamics simulation methods to study structural dynamics of proteins. In Protein folding dynamics and stability: Experimental and computational methods (pp. 439–454). Springer. https://doi.org/10.1007/978-981-99-2079-2
• Kumar, A., & Arya, P. K. (2022). Database resources for medical and health science research. In Bioinformatics: Concepts and applications (pp. 123–149). International Books & Periodical Supply Service.
• Kumar, A., & Arya, P. K. (2020). Database resources for drug discovery. In Computer-aided drug design (pp. 89–114). Springer. https://doi.org/10.1007/978-981-15-6815-2_5
• Kumar, A., & Sinha, K. (2020). Database resources for computational omics: Concepts and methodology. In Recent trends in “computational omics: Concepts and methodology” (pp. 47–72). Nova Science Publishers.
• Kumar, A., & Arya, P. K. (2020). Database resources for cyanobacterial research. In Advances in cyanobacterial biology (pp. 47–54). Elsevier Academic Press. https://doi.org/10.1016/B978-0-12-819311-2.00004-8
• Kumar, A. (2019). Introduction to biological databases. In Recent advances in chemical sciences and biotechnology (pp. 25–51). New Delhi Publishers.

Research Project:

• Kumar, A. (2019–2022). In silico study on potent inhibitors against iron overload and cardiac arrhythmia in beta thalassemia (Major Research Project (Co-PI), Completed).

Dr. Anil Kumar is an academician and researcher in the field of Bioinformatics with specialization in computational biology, molecular modeling, molecular dynamics simulations, drug discovery, and biological database development. He earned his Ph.D. in Biosciences and Bioengineering from the Indian Institute of Technology (IIT) Guwahati in 2014. He completed his M.Tech. in Bioinformatics from the Indian Institute of Information Technology (IIIT) Allahabad in 2007 and M.Sc. in Biotechnology from Chhatrapati Shahu Ji Maharaj University, Kanpur in 2005. He obtained his B.Sc. degree with Chemistry, Botany, and Zoology in 2003 from the same university.

Dr. Kumar has extensive research experience in in silico drug discovery, targeting infectious diseases, antimicrobial resistance, cancer biology, and metabolic disorders. His research integrates molecular docking, molecular dynamics simulations, QSAR modeling, machine learning, and systems biology approaches. He has published extensively in reputed peer-reviewed international journals indexed in Web of Science and Scopus, and has authored several book chapters with international publishers including Springer, Elsevier, and Nova Science Publishers.

He has also been involved in the development of curated biological databases and web resources to support biomedical and drug discovery research. Dr. Kumar has successfully completed a major funded research project on computational identification of inhibitors against iron overload and cardiac arrhythmia in beta-thalassemia. His academic and research contributions reflect a strong commitment to advancing computational approaches for translational biomedical research.