The Laboratory for Computational and Structural Biology focuses its research efforts on drug discovery, with the objective of identifying and developing novel candidate molecules with clear therapeutic potential. Using integrated computational, structural, and experimental approaches, the laboratory aims to translate molecular insights into meaningful interventions that can address unmet medical needs. In parallel, structure- and bioinformatics-assisted studies are employed to unravel the complexities of protein structure, function, molecular interactions, and the mechanistic basis of disease-associated missense mutations.

In addition, the laboratory is actively engaged in the rational identification and characterisation of immunomodulators and in understanding their roles in reprogramming immune responses and the gut microbiota. By combining computational design with cell-based assays and in vivo models, we identify novel immunomodulatory candidates and define their mechanisms of action through cytokine profiling, biochemical analyses, and immune gene expression studies. The impact of these modulators on gut microbial composition is systematically examined using 16S rRNA sequencing, complemented by faecal metabolomics to uncover microbiota-derived metabolic pathways that influence immune function.

• Project Title:Investigating Phenotypic-genotypic correlations of Ayurveda Prakriti through a multidisciplinary approach

  Budget: 7,000,000 INR

  Funding Agency: Ministry of Ayush (2026-2029)

  Principal Investigator: Dr. Dileep K Vijayan

    Project Title: The immunomodulatory activity of micronized curcumin formulation

  Budget: 1,000,000 INR

  Funding Agency: Symega Food Ingredients Limited (2025-2027)

  Principal Investigator: Dr. Dileep K Vijayan

  Project Title: The bioavailability of micronized curcumin formulation

  Budget: 500,000 INR

  Funding Agency: Symega Food Ingredients Limited (2024-2025)

  Principal Investigator: Dr. Dileep K Vijayan

  Project Title: Elucidating the role of spices as preventive and therapeutic agents for Alzheimer’s disease.

  Budget: 5,008,000 INR.

  Funding Agency: Spices Board, Govt. of India (2022-2025)

  Principal Investigator: Dr. Dileep K Vijayan

  Project Title: Study on the phenotypic-genotypic relations of Ayurveda prakriti through a multi-disciplinary approach

  Budget: 1,500,000 INR

  Funding Agency: Jubilee Mission Medical College and Research Institute.

  Principal Investigator: Dr. Dileep K Vijayan

  Project Title: Non-invasive treatment of uterine fibroids through rationally designed selective progesterone receptor modulators

  Budget: 9,244,910 INR

  Funding Agency: Dept. of Health Research, Govt. of India. (2021-2024)

   Principal Investigator: Dr. Dileep K Vijayan

  Project Title:  Discovery of human Glutaminyl Cyclase inhibitors for the treatment of Alzheimer's disease.

  Budget: 2,400,000 JPY (approx. 1,600,000 INR).

  Funding Agency: Ministry of Education Culture, Sports, Science and Technology, Govt. of Japan. (2016-2018)

   Principal Investigator: Dr. Dileep K Vijayan 

Animal cell culture

In vitro analysis of cell viability, cytotoxicity and drug screening

Molecular modelling

In silico analysis of biomolecular interactions using molecular docking, molecular dynamics simulations, structure–function studies, and mutation impact assessment

Protein purification and crystallization

Isolation, purification, and crystallization of target proteins

2026

• Saritha, F., Kumar, R.A. and Dileep, K.V., 2026. Unravelling the structural impact of progesterone receptor mutations in myoma and progesterone intolerance through computational modeling. Computers in Biology and Medicine, 202, p.111476. https://doi.org/10.1016/j.compbiomed.2026.111476.
• Aiswarya, N., Remya, C., Sajitha, K., Rajan, R., Vasudevan, D.M. and Dileep, K.V., 2026. Methyl eugenol as a multitarget-directed ligand for Alzheimer disease: A promising lead for drug design. ASPET Discovery, 2.

2025

• Hima, S., Remya, C., Abhithaj, J., Arun, K. G., Sabu, A., Sajitha, K., Rajan, R., Vasudevan, D. M., &Dileep, K. V. (2025). Insights into the structural and biophysical mechanisms of benzamidine-driven inhibition of human lysozyme aggregation. International Journal of Biological Macromolecules, 141139. https://doi.org/10.1016/j.ijbiomac.2025.141139
• Babu, A., Remya, C., Sajith, A. M., Dileep, K. V., Kenchaiah, S., & Khade, A. (2025). The complex interplay between ligand strain, coulombic interactions, and binding site dynamics of two congeneric AChE inhibitors. Journal of Molecular Structure, 141479. https://doi.org/10.1016/j.molstruc.2025.141479
• Sajitha, K., Rao, K. Y., Yesu, V. B., Remya, C., Dileep, K. V., Narayana, V. V. P. C., Basha, S. J., Vamsi, K., Babu, D. S., Murali, V., Ganesh, V., Damu, A. G., Srinivasulu, D., & Vijaya, J. N. V. (2025). Design, synthesis, characterization and in vitro evaluation of anticholinesterase and antioxidant activities of thiazole-piperazine sulfonamide hybrids. Chemistry and Biodiversity. https://doi.org/10.1002/cbdv.202500567
• Kandrakonda, Y. R., Remya, C., Dileep, K. V., Shaik, J. B., Gajula, N. N., &Mothukuru, S. (2025). Quinazolinone acrylamides as anti-Alzheimer agents: Unravelling their modulating efficacy on amyloidogenic peptide assembly at molecular level. ACS Chemical Neuroscience. https://doi.org/10.1021/acschemneuro.5c00062
• Hima, S., Aiswarya, N., Remya, C., Vasudevan, D. M., Dileep, K. V., & Dileep, F. (2025). Deciphering protein aggregation: Insights into morphology, factors, and diseases. Advances in Protein Chemistry and Structural Biology. https://doi.org/10.1016/bs.apcsb.2024.11.009
• Dileep, K. V., Sakai, N., Ihara, K., Nakata, A., Ito, A., Sivaraman, D. M., & Yip, C. W. (2025). Identification of benzimidazole-6-carboxamide based inhibitors of secretory glutaminyl cyclase for the treatment of Alzheimer's disease. International Journal of Biological Macromolecules, 293, 139320. https://doi.org/10.1016/j.ijbiomac.2024.139320
• Kumar, S.S., Remya, C., Krishnakumar, K., Maria, E., Dileep, K.V. and John, M., 2025. Modulation of COX-2, 5-LOX, and cytokine signalling by Carica papaya L. Leaf cultivar Red Lady flavonoids in inflammation: in-vitro and in-silico insights. Natural Product Research, pp.1-7.
• Aiswarya, N., Hima, S., Remya, C., Vasudevan, D.M., Dileep, K.V. and Francis, D., 2025. Molecular blueprints: Guiding drug discovery through protein structure analysis. Advances in Protein Chemistry and Structural Biology, 147, pp.37-99.
• Paul, S., Chandran, R., Vijayan, D.K., Bhardwaj, J., Singh, P., Shetty, P., Cheruku, S., Meleveetil, S. and Krishnamma, B.B., 2025. A Cdk5 inhibitor restores cognitive function and alleviates type 2 diabetes in mice. iScience, 28(4).

2024

• Hima, S., Remya, C., Sadasivan, C., & Dileep, K. V. (2024). Carboxylic acid derivatives suppress the growth of Aspergillus flavus through the inhibition of fungal alpha-amylase. Journal of Biomolecular Structure and Dynamics, 42(7), 3563-3567. https://doi.org/10.1080/07391102.2023.2214464
• Yelamanda Rao, K., Chandran, R., Dileep, K. V., Gorantla, S. C., & Basha, S. J. (2024). Quinazolinone-hydrazine cyanoacetamide hybrids as potent multitarget-directed druggable therapeutics against Alzheimer's disease: Design, synthesis, and biochemical, in silico. ACS Chemical Neuroscience, 15(18), 3401-3420. https://doi.org/10.1021/acschemneuro.4c00260
• Remya, C., Aiswarya, N. and Dileep, K.V., 2024. Unveiling Nature's Arsenal: Natural Sources for Drug Discovery in Alzheimer's Disease. In Drugs from Nature: Targets, Assay Systems and Leads (pp. 333-366). Singapore: Springer Nature Singapore.

2023

• Saritha, F., Aiswarya, N., Aswath Kumar, R., & Dileep, K. V. (2023). Structural analysis and ensemble docking revealed the binding modes of selected progesterone receptor modulators. Journal of Biomolecular Structure and Dynamics, 41(21), 12401-12410. https://doi.org/10.1080/07391102.2022.2147746
• Babu, A., John, M., Liji, M. J., Maria, E., Bhaskar, S. J., Binukmar, B. K., Sajith, A. M., Reddy, E. K., Dileep, K. V., & Sunil, K. (2023). Sub-pocket-focused designing of tacrine derivatives as potential acetylcholinesterase inhibitors. Computers in Biology and Medicine, 155, 106666. https://doi.org/10.1016/j.compbiomed.2023.106666 (Babu_2023_Comput.Biol.Med_155_106666 - bioweb.supagro.inrae.fr)
• Liggri, P. G. V., Prez-Garrido, A., Tsitsanou, K. E., Dileep, K. V., Michaelakis, A., Papachristos, D. P., Prez-Snchez, H., & Zographos, S. E. (2023). 2D fingerprinting and molecular docking studies identified potent mosquito repellents targeting odorant binding protein 1. Insect Biochemistry and Molecular Biology, 157, 103961. https://doi.org/10.1016/j.ibmb.2023.103961
• Balaram, N., Jose, J., Gafoor, A., Balachandran, S., Saritha, F., Dileep, K. V., & Balan, S. (2023). Acetazolamide responsive early-onset absence epilepsy and ataxia in a toddler with a KCNA2 genetic variant: A case report. Seizure: European Journal of Epilepsy, 110, 157-159. https://doi.org/10.1016/j.seizure.2023.06.004
• Remya, C., Dileep, K. V., Variyar, E. J., Omkumar, R. V., & Sadasivan, C. (2023). Lobeline: A multifunctional alkaloid modulates cholinergic and glutamatergic activities. IUBMB Life, 75(10), 844-855. https://doi.org/10.1002/iub.2920
• Remya, C., Variyar, E. J., Omkumar, R. V., Sadasivan, C., &Dileep, K. V. (2023). Unveiling the molecular basis of lobeline's allosteric regulation of NMDAR: Insights from molecular modeling. Scientific Reports, 13(1), 22418. https://doi.org/10.1038/s41598-023-49735-4

2022

• Viswanadhapalli, S., Dileep, K. V., Zhang, K. Y. J., Nair, H. B., & Vadlamudi, R. K. (2022). Targeting LIF/LIFR signaling in cancer. Genes & Diseases, 9(4), 973-980. https://doi.org/10.1016/j.gendis.2021.04.003
• Gupta, P., Kadamberi, I. P., Mittal, S., Tsaih, S. W., George, J., Kumar, S., Vijayan, D. K., Geethadevi, A., Parashar, D., Topchyan, P., McAlarnen, L., Volkman, B. F., Cui, W., Zhang, K. Y. J., Di Vizio, D., Raghavan, P. C., & Pradeep, S. (2022). Tumor derived extracellular vesicles drive T cell exhaustion in tumor microenvironment through sphingosine mediated signaling and impacting immunotherapy outcomes in ovarian cancer. Advanced Science, 9(14), 2104452. https://doi.org/10.1002/advs.202104452
• Dileep, K. V., Ihara, K., Mishima-Tsumagari, C., Kukimoto-Niino, M., Yonemochi, M., Hanada, K., Shirouzu, M., & Zhang, K. Y. J. (2022). Crystal structure of human acetylcholinesterase in complex with tacrine: Implications for drug discovery. International Journal of Biological Macromolecules, 210, 172-181. https://doi.org/10.1016/j.ijbiomac.2022.03.097
• Aiswarya, N., Remya, C., Remashree, A. B., Sadasivan, C., & Dileep, K. V. (2022). Binding of rosmarinic acid, curcumin, and capsaicin with PLA2: A comparative study. Biochemical and Biophysical Research Communications, 626, 187-191. https://doi.org/10.1016/j.bbrc.2022.09.063

2021

• Dileep, K. V., Sakai, N., Ihara, K., Murayama, M. K., Nakata, A., Ito, A., Sivaraman, D. M., Shin, J. W., Yoshida, M., Shirouzu, M., & Zhang, K. Y. J. (2021). Piperidine-4-carboxamide as a new scaffold for designing secretory glutaminyl cyclase inhibitors. International Journal of Biological Macromolecules, 170, 415-423. https://doi.org/10.1016/j.ijbiomac.2020.12.066
• Remya, C., Dileep, K. V., Variyar, E. J., Zhang, K. Y. J., Omkumar, R. V., & Sadasivan, C. (2021). Chemical similarity-assisted search for acetylcholinesterase inhibitors: Molecular modeling and evaluation of their neuroprotective properties. International Journal of Biological Macromolecules, 174, 466-476. https://doi.org/10.1016/j.ijbiomac.2021.01.035
• Janezic, M., Dileep, K. V., & Zhang, K. Y. J. (2021). A multidimensional computational exploration of congenital myasthenic syndrome-causing mutations in human choline acetyltransferase. Journal of Cellular Biochemistry, 122(8), 787-800. https://doi.org/10.1002/jcb.29740
• Balan, S., Iwayama, Y., Ohnishi, T., Fukuda, M., Shirai, A., Yamada, A., Weirich, S. M. K., Dileep, K. V., Endo, T., & Hisano, Y. (2021). A loss-of-function variant in SUV39H2 identified in autism-spectrum disorder causes altered H3K9 trimethylation and dysregulation of protocadherin -cluster genes in the developing brain. Molecular Psychiatry, 26(12), 7550-7559. https://doi.org/10.1038/s41380-021-01183-1
• Remya, C., Dileep, K. V., Reddy, E. K., Mantosh, K., Lakshmi, K., Jacob, R. S., Sajith, A. M., Variyar, E. J., Anwar, S., Zhang, K. Y. J., & Sadasivan, C. (2021). Neuroprotective derivatives of tacrine that target NMDA receptor and acetyl cholinesterase design, synthesis and biological evaluation. Computational and Structural Biotechnology Journal, 19, 4517-4537. https://doi.org/10.1016/j.csbj.2021.08.010
• Chandran, R., & Dileep, K. V. (2021). Exploring the binding mode of PQ912 against secretory glutaminyl cyclase through systematic exploitation of conformational ensembles. Chemical Biology & Drug Design, 98(5), 850-856. https://doi.org/10.1111/cbdd.13910