Publications

Saravanan V., Chagaleti B.K., Palani S.P., Gao Q.Z., Anjana G.V., Kathiravan M., Molecular Dynamics Simulation Reveals Structural Insights into Isozyme Selectivity of Carbonic Anhydrase XII Inhibitors in Hypoxic Tumor Microenvironment. Biochemical biophysical research communication. Impact factor 3.5

Saravanan V., Chagaleti B.K., Packiapalavesam S.D., Kathiravan M. Ligand-Based Pharmacophore Modelling and Quantum Computational Approaches for the Development of hCA XII Inhibitor, IEEE/ACM Transactions on Computational Biology and Bioinformatics DOI: 10.1109/TCBBIO.2024.3521790. Impact factor: 4.7

Haridevamuthu, B., Bharti, A. K., Nayak, S. P. R. R., Narayanan, D., Loganathan Sumathi, D., Chagaleti, B. K., Saravanan, V., Rajagopal, R., Alfarhan, A., Muthu Kumaradoss, K., & Arockiaraj, J. (2024). Hydroxyl chalcone derivative DK02 as a multi-target-directed ligand for Alzheimer's disease: A preclinical study in zebrafish. British Journal of Pharmacology, 1–17. https://doi.org/10.1111/bph.17426. Impact factor 6.8.

Bharath Kumar Chagaleti, Venkatesan Saravanan, Ali Oubella, Kathiravan MK, Pyrazolopyrimidine fused thiazolidinone hybrids as CDK2 inhibitors: insights from pharmacophore modeling, docking, DFT and MD simulations, Journal of Molecular Structure,1336,2025, https://doi.org/10.1016/j.molstruc.2025.142009. Impact factor 4.0.

Chagaleti, B.K., Saravanan, V., Kathiravan, M.K. Discovery of novel CDK2 inhibitors for cancer treatment: integrating ligand-based pharmacophore modelling, ADMET, and molecular dynamics simulation studies. Beni-Suef Univ J Basic Appl Sci. https://doi.org/10.1186/s43088-024-00577-8. Impact factor 3.1

Saravanan V, Sayani Banerjee, Kathiravan Muthukumaradoss, Priya Deivasigamani, Sakthi Periyasamy Revolutionizing Organic Synthesis Through Green Chemistry: Metal-Free, Bio-Based, and Microwave-Assisted Methods.10.3389/fchem.2025.1656935. Frontiers in chemistry Impact factor 4.2

Saravanan V., Chagaleti B.K., Narayanan P.L., Anandan V.B., Manoharan H., Anjana G.V., Peraman R., Namasivayam S.K.R., Kavisri M., Arockiaraj J., Muthu Kumaradoss K., Moovendhan M. Discovery and development of COVID-19 vaccine from laboratory to clinic (2024) Chemical Biology and Drug Design, 103 (1), art. no. e14383 DOI: 10.1111/cbdd.14383 

Saravanan V., Chagaleti B.K., Packiapalavesam S.D., Kathiravan M. Ligand based pharmacophore modelling and integrated computational approaches in the quest for small molecule inhibitors against hCA IX (2024) RSC Advances, 14 (5), pp. 3346 – 3358 DOI: 10.1039/d3ra08618f 

Saravanan V., Mahajan A.A., Almutairi M.H., Almutairi B.O., Arockiaraj J., Kathiravan M.K., Karthick Raja Namasivayam S. Identification of novel CA IX inhibitor: Pharmacophore modeling, docking, DFT, and dynamic simulation (2024) Computational Biology and Chemistry, 110, art. no. 108073 DOI: 10.1016/j.compbiolchem.2024.108073 

Nayak S.P.R.R., Haridevamuthu B., Murugan R., Dhivya L.S., Venkatesan S., Almutairi M.H., Almutairi B.O., Kathiravan M.K., Namasivayam S.K.R., Arockiaraj J. Furan-based chalcone protects β-cell damage and improves glucose uptake in alloxan-induced zebrafish diabetic model via influencing Peroxisome Proliferator-Activated Receptor agonists (PPAR-γ) signaling (2024) Process Biochemistry, 142, pp. 149 – 161 DOI: 10.1016/j.procbio.2024.04.012 

Deivasigamani, P.; Rubavathy, S.M.E.; Jayasankar, N.; Saravanan, V.; Thilagavathi, R.; Prakash, M.; Selvam, C.; Rajagopal, R.; Alfarhan, A.; Kathiravan, M.K.; et al. Dual Anti-Inflammatory and Anticancer Activity of Novel 1,5-Diaryl Pyrazole Derivatives: Molecular Modeling, Synthesis, In Vitro Activity, and Dynamics Study. Biomedicines 2024, 12, 788. https://doi.org/10.3390/biomedicines12040788 

Yassine Laamari, Abdoullah Bimoussa, Fawzi Mourad, Bharath Kumar Chagaleti, Venkatesan Saravanan, Manal A. Alossaimi, Yassine Riadi, Kathiravan MK, Ali Oubella, Moulay Youssef Ait Itto, Aziz Auhmani, Multitargeted Molecular Docking and Dynamics Simulation of Thymol-Based Chalcones against Cancer Protein Markers: Synthesis, Characterization, and Computational Study, Journal of Molecular Structure, 2024,https://doi.org/10.1016/j.molstruc.2024.139116. 

Shanthakumar B., Gopinath P., Chagaleti B.K., Saravanan V., Palaniappan S.K., Musaed Almutairi S., Hussein D.S., Eisa Y.H., Kathiravan M.K., Arockiaraj J. Imidazooxazine moiety as polyketide synthase 13 inhibitors targeting tuberculosis (2024) Journal of King Saud University - Science, 36 (6), art. no. 103220 DOI: 10.1016/j.jksus.2024.103220 

Laamari Y, Bimoussa A, Chagaleti BK, Saravanan V, Alotaibi SH, Alotaibi FM, Kathiravan MK, Oubella A, Itto MY, Auhmani A. Thymol-1, 2, 3-triazole derivatives: Network Pharmacology, Molecular Simulations and Synthesis Targeting Breast Cancer. Journal of Molecular Structure. 2024 Sep 13:140060. 

Exploring the cyclization of thiosemicarbazone to 1,3,4-thiadiazole: Synthesis, characterization and in-silico study. Yousef E Mukhrish, Jehan Y Al-Humaidi, Bharath Kumar Chagaleti, Lamia A Albedair, Sobhi M Gomha, Venkatesan Saravanan, MK Kathiravan, Ali Oubella. Journal of Molecular Structure. 2024.140385.

Neha M Mhetre, Aniket L Bhatambrekar, D Priya, Venkatesan Saravanan, Muthukumaradoss Kathiravan, Krishna S Shevate, Kalirajan Rajagopal, Kalyani D Asgaonkar, Trupti S Chitre. Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach (2024). Chemical Physics Impact. 12(9). https://doi.org/10.1016/j.chphi.2024.100769. Impact Factor: 3.8.

Chagaleti B.K., Saravanan V., Vellapandian C., Kathiravan M.K. Exploring cyclin-dependent kinase inhibitors: a comprehensive study in search of CDK-6 inhibitors using a pharmacophore modelling and dynamics approach (2023) RSC Advances, 13 (48), pp. 33770 – 33785 DOI: 10.1039/d3ra05672d. 

Design synthesis and biological evaluation of thiophene 2-pentafluoro benzamide derivatives as antitubercular agent. Balakrishnan Shanthakumar, Venkatesan Saravanan, Bharath Kumar Chagaleti, Muthu Kumaradoss Kathiravan.

Chagaleti, B. K., Reddy, M. B. R., Saravanan, V., B., S., D., P., Senthil Kumar, P., & Kathiravan, M. K. (2023). An overview of mechanism and chemical inhibitors of shikimate kinase. Journal of Biomolecular Structure and Dynamics, 41(23), 14582–14598. https://doi.org/10.1080/07391102.2023.2193985

Namasivayam, V., Senguttuvan, N., Saravanan, V., Palaniappan, S., Kathiravan, M.K. (2022). Artificial Intelligence and Its Application in Cardiovascular Disease Management. In: Singh, S. (eds) Machine Learning and Systems Biology in Genomics and Health. Springer, Singapore. https://doi.org/10.1007/978-981-16-5993-5_9 .

Molecular modeling investigation on 4-aminoquinoline derivatives as potent anti-tubercular agents. Tawanda Lloyd Samupindi, Venkatesan Saravanan, Pavithra Lakshmi Narayanan, Dhivya Loganathan Sumathi, Muthu Kumaradoss Kathiravan.