0000-0002-6362-318X About
I'm a computational chemist and drug discovery researcher with a strong interdisciplinary background in cheminformatics, molecular modeling, machine learning, and quantum chemistry. My research is focused on developing computational strategies to identify and optimize lead molecules against critical viral targets, particularly methyltransferases (NS5) of flaviviruses (e.g., dengue, Zika) and coronaviruses (e.g., SARS-CoV-2). Driven by the global need for broad-spectrum antivirals, I integrate structure-based drug design, molecular docking, molecular dynamics simulations, and free energy calculations to investigate protein–ligand interactions at the atomic level. I'm especially interested in natural products and their derivatives as privileged scaffolds in antiviral drug development. In addition to physics-based modeling, I apply AI/ML techniques to predict molecular properties, bioactivity, and ADMET profiles. My recent work includes designing novel derivatives of a promising natural compound with dual antiviral potential and assessing their drug-likeness and synthetic feasibility using cheminformatics tools. I have keen interest in translational research and I aim to bridge the gap between in-silico discovery and experimental validation. My goal is to contribute to the development of next-generation therapeutics through predictive modeling, virtual screening, and rational drug design.
*Currently working as Senior Research Fellow (SRF) under the Council of Scientific & Industrial Research (CSIR) at Centre for Nanobiotechnology, Vellore Institute of Technology, Vellore, Tamil Nadu, IN
*Awarded Department of Science and Technology-ANRF International Travel Grant (Govt. of India)
*Awarded Indian Council of Medical Research (ICMR) International Travel Grant (Govt. of India)
*Awarded Department of Science and Technology-SERB Travel Grant (Workshop) (Govt. of India)
Employment
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Vellore Institute of Technology University Senior Research Fellow (CSIR)2024 - Present
Education
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Vellore Institute of Technology University PhD2019 - 2025
Projects & Funding
Projects & funding information is unavailable.
Publications (12)
- Virtual reality and cheminformatics-driven discovery of a potential broad-spectrum natural antagonist against flaviviral methyltransferases and its cytotoxicity evaluation Save
- Andrographolide Derivative as Therapeutic Lead Against Mutated β‐Lactamase Enzyme: An In‐Silico Approach to Combat AMR Save
- Exploring chalcone derivatives as promising antimicrobials targeting dihydrofolate reductase Save
- Cheminformatics and QSAR‐Based Identification of Natural Bioactive Compounds as Potent Inhibitors of SARS‐CoV‐2 N‐7 Methyltransferases Save
- Cheminformatics approach to identify andrographolide derivatives as dual inhibitors of methyltransferases (nsp14 and nsp16) of SARS-CoV-2 Save
- 4D printed nanoengineered super bioactive hydrogel scaffold with programmable deformation for potential bifurcated vascular channel construction Save
- A 4D printed nanoengineered super bioactive hydrogel scaffold with programmable deformation for potential bifurcated vascular channel construction Save
- Repurposing the in-house generated Alzheimer’s disease targeting molecules through computational and preliminary in-vitro studies for the management of SARS-coronavirus-2 Save
- Effective gene delivery using size dependant nano core-shell in human cervical cancer cell lines by magnetofection Save
- Extraction, isolation, synthesis, and biological evaluation of novel piperic acid derivatives for the treatment of Alzheimer’s disease Save