• AI-driven molecular modelling, reaction optimization, and synthesis
• Organo-fluorophores for theranostic applications
• Graph Neural Networks (GNNs) for molecular property prediction
• OMICS and integrative data analysis for biomarker discovery
• Network pharmacology for multi-target drug discovery

Dr. Sherin D. R. is an Assistant Professor at the School of Digital Sciences, Digital University Kerala. She holds a PhD in Synthetic Organic Chemistry and has over ten years of post-doctoral research experience in computational chemistry, molecular modelling, and AI-driven molecular discovery. Her research focuses on AI-enabled design of molecular probes and drug candidates, integrating machine learning, and graph-based models. She actively collaborates with interdisciplinary research teams and mentors postgraduate and doctoral students in chemistry, biotechnology, data science, and BioAI.

Education & Professional Experience

• PhD in Synthetic Organic Chemistry, University of Kerala
• Chemist, Regional Agmark Laboratory (2012–2015)
• Postdoctoral Fellow, Computational Chemistry, IIITMK (2016–2017)
• Research Associate, Computer-Aided Molecular Design (2018–2022)
• Research Scientist, ML in Molecular Design, KUDSIT (2022–2023)
• Assistant Professor, School of Digital Sciences, DUK (2023–Present)

• Krishnaswami Iyer Memorial Gold Medal, University of Kerala (2004)
• P. V. Nair Gold Medal, University of Kerala (2006)
• Andhra University Prize, University of Kerala (2006)
• N. S. Warrier Award, University of Kerala (2003)
• Maulana Azad National JRF & SRF, UGC & MHRD (2009 & 2011)
• Postdoctoral Fellowship, KSCSTE, Govt. of Kerala (2015)
• Chief Minister’s Nava Kerala PDF, Govt. of Kerala (2022)

Author of 40+ peer-reviewed publications in international journals

1. Aswin PJ, Gowri Gopal K, Aswathi M, Christa Mary VJ, Devu R, Sherin DR*. “Integrated Machine Learning and Molecular Simulation Approaches for Identifying HIV‑1 Reverse Transcriptase Inhibitors from Abacavir Analogues.” ChemistrySelect, 10(35), e01461, 2025, doi:10.1002/slct.202501461.
2. Murali M, Priya Murali V, O Jayarajan R, P A, R Sherin D, S Arya J, Prasad MMV, G Jayasree E, K Nair L, P Panicker S, Kumar Maiti K. “Repurposing Nano Dimensions of a Small Phytomolecule, Rhein, into Nano Rhein to Unveil Its Efficacy on Hypercalciuria Induced Nephropathies on a SERS-Based Calcification Profiling Platform.” Advanced Healthcare Materials, 15(3), e04133, 19 Jan. 2026, doi:10.1002/adhm.202504133.
3. R Devu, AS Reshma, Tinu Philip, DR Sherin*. “Deciphering Genetic Associations: Insights into Common Molecular Pathways in Duchenne Muscular Dystrophy and Cerebral Palsy.” Journal of Computational Biophysics and Chemistry, 25(1), 99–108, 2025, doi:10.1142/S273741652550036X.
4. Sherin DR*, Linda SR, Akhila A. “Exploring Gingerol Substructures as Potential SARS-CoV-2 RBD Inhibitors: An Integrated Machine Learning and In Silico Approach.” ChemistrySelect, 10(15), e202405530, 2025, doi:10.1002/slct.202405530.
5. P S Vimalkumar, S Neethu, P M Vishnu, DR Sherin, M Madhukrishnan, GS Anuja, KV Radhakrishnan, KK Maiti. “Exploring apoptotic induction of malabaricone A in triple-negative breast cancer cells: an acylphenol phytoentity isolated from the fruit rind of Myristica malabarica Lam.” RSC Medicinal Chemistry, 15, 3558–3575, 2024, doi:10.1039/D4MD00391H.
6. G J Anuja, M Biji, M Vishnu, DR Sherin, V Alisha, PS Vimalkumar, KV Radhakrishnan, KK Maiti. “A comprehensive apoptotic assessment of niloticin in cervical cancer cells: a tirucallane-type triterpenoid from Aphanamixis polystachya (Wall.) Parker.” RSC Medicinal Chemistry, 15, 3444–3459, 2024, doi:10.1039/D4MD00318G.
7. Aswathy M, Parama D, Hegde M, Sherin DR, Lankalapalli RS, Radhakrishnan KV, Kunnumakkara AB. “Natural Prenylflavones from the Stem Bark of Artocarpus altilis: Promising Anticancer Agents for Oral Squamous Cell Carcinoma Targeting the Akt/mTOR/STAT-3 Signaling Pathway.” ACS Omega, 9, 24252–24267, 2024, doi:10.1021/acsomega.3c08376.
8. Surya Philip, D. R. Sherin, T. K. Manojkumar, T. C. Badisha Banu, Reny Mary Roy. “Molecular docking and simulation studies of some pyrazolone-based bioactive ligands targeting the NF-κB signaling pathways.” Molecular Diversity, 2023, doi:10.1007/s11030-023-10668-w.
9. D. R. Sherin*, T. K. Manojkumar. “Molecular simulations of CRANADs to disclose a specific cyanide sensor in aqueous media.” Computational and Theoretical Chemistry, 1217, 113894, 2022, doi:10.1016/j.comptc.2022.113894.
10. Shabna Anwar, Jayesh Antony, Vinod Vijayakurup, Minakshi Saikia, Archana P. Retnakumari, Vijayasteltar B Liju, Amrutha Nisthul A, D. R. Sherin. “Pharmacological attenuation of melanoma by tryptanthrin pertains to the suppression of MITF-M through MEK/ERK signaling axis.” Cellular and Molecular Lifesciences, 79(9), 478, 2022, doi:10.1007/s00018-022-04476-y.
11. K. R. Raghi, D. R. Sherin, T. M. Archana, M. J. Saumya, T. K. Manojkumar. “Identification of potent ABL inhibitors from coumestrol: An integrative in silico approach.” Journal of Computational Biophysics & Chemistry, 21(8), 967, 2022, doi:10.1142/S2737416522500429.
12. Sony Udayan, Alina C Kuriakose, Priya Mary, D. R. Sherin, TK Manojkumar, VPN Nampoori, Sheenu Thomas. “Experimental and theoretical investigation on the nonlinear optical properties of LDS 821 dye in different solvents and DNA.” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 272(5), 121011, 2022, doi:10.1016/j.saa.2022.121011.
13. Renjith Sasi, Sasidharan L. Sreejith, Gopika Ramesh, D. R. Sherin, Jyothi E. Kaviyil, Willi Paul, Roy Joseph. “Ionic liquid based antimicrobial coating on polymeric surface: a green chemistry approach.” Results in Surfaces and Interfaces, 5, 100026, 2021, doi:10.1016/j.rsurfi.2021.100026.
14. D. R. Sherin*, T. K. Manojkumar. “Exploring the selectivity of guanine scaffold in anticancer drug development by computational repurposing approach.” Scientific Reports, 11, 16251, 2021, doi:10.1038/s41598-021-95507-4.
15. Sony Udayan, Drishya Elizebath, D.R. Sherin, Vakayil K. Praveen, Sini Sunny, Purushothaman Jayamurthy, T. K. Manojkumar, V.P.N. Nampoori, Sheenu Thomas. “Hexamethine hemicyanine dye as a thermo-optical probe for serum albumin.” Optics & Laser Technology, 143, 107351, 2021, doi:10.1016/j.optlastec.2021.107351.
16. Neethu S., M. G. Govind, Vimalkumar P.S., Biji M., Sherin D. R., Mathew Dan, K.V. Radhakrishnan. “Novel Flavonoids from the aerial parts of unexplored and endangered wild nutmeg species Myristica beddomei subsp. spherocarpa W.J. de Wilde.” Phytochemistry Letters, 45, 72–76, 2021, doi:10.1016/j.phytol.2021.07.007.
17. Murugan Thulasi Meenu, Anila Rose, D. R. Sherin, Aiswarya Raveendran Nair, T. K. Manojkumar, K. V. Radhakrishnan, Anitha Varghese*. “A protoberberine alkaloid based ratiometric pH-responsive probe for the detection of diabetic ketoacidosis.” Dyes and Pigments, 194, 109636, 2021, doi:10.1016/j.dyepig.2021.109636.
18. D. R. Sherin*, N. Sharanya, T. K. Manojkumar. “Potential drug leads for SARS-CoV2 from phytochemicals of Aervalanata: a Machine Learning approach.” VirusDisease, 32, 757–765, 2021, doi:10.1007/s13337-021-00732-0.
19. B. Prabha, S. Sini, D. R. Sherin, S. Neethu, K. B. Rameshkumar, T. K. Manojkumar, P. Jayamurthy, K. V. Radhakrishnan. “Promalabaricone B from Myristica fatua Houtt. var. magnifica (Bedd.) Sinclair seeds demonstrate antidiabetic potential by inhibiting carbohydrate hydrolyzing enzymes, protein glycation and modulating glucose uptake via the activation of AMPK in L6 myotubes.” Natural Product Research, 35(5), 867–872, 2021, doi:10.1080/14786419.2019.1607852.
20. D. R. Sherin*, T. K. Manojkumar. “Molecular docking and dynamics simulation study of telomerase inhibitors as potential anti-cancer agents.” Materials Today: Proceedings, 46, 2898–2905, 2021, doi:10.1016/j.matpr.2020.10.675.
21. Aswathy M., Kishore B., Dey P., Sasikumar P., Choudhary H., Anuja G. J., Sherin D. R., T. K. Manojkumar, B. K. Ajaikumar, K. V. Radhakrishnan. “Exploring the cytotoxic effects of the extracts and bioactive triterpenoids from Dillenia indica against oral squamous cell carcinoma: a scientific interpretation and validation of indigenous knowledge.” ACS Pharmacol. Transl. Sci., 4(2), 834–847, 2021, doi:10.1021/acsptsci.1c00011.

Books / Book Chapters

• Theory, Modelling, and Simulation in Supercapacitors, in Polymer Nanocomposites in Supercapacitors, CRC Press, Taylor & Francis, ISBN: 978-1-032-00545-4

Reviewer & Collaborations

• Reviewer for international journals including Scientific Reports, RSC Advances, Journal of Biomolecular Structure and Dynamics, Current Computer-Aided Drug Design, Journal of Molecular Graphics and Modelling, In Silico Research in Biomedicine, Anti-Cancer Agents in Medicinal Chemistry, Drug Metabolism and Bioanalysis Letters, Current Drug Therapy
• Active collaborator with national and international research teams

• Courses taught:
  • Essentials of Molecular Biology
  • Bioinformatics
  • NGS and Multi-OMICS Data Analysis
  • Computer-Aided Drug Design
  • Computational Chemistry for Bio-Systems
  • AI for Molecular Sciences
• Academic Coordinator, SoDS
• Program Coordinator, MSc Data Science and BioAI
• Activity Chair, AISHE, accreditation, ranking

Professional Memberships

• Royal Society of Chemistry (RSC) – Affiliate Member