• 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

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. Sherin D R currently leads the AI for Molecular Sciences Lab

• PhD in Synthetic Organic Chemistry, “Studies on Curcumin-Based Bioactive and Optosensing Heterocycles”, University of Kerala 
• MSc Chemistry- First Rank, University of Kerala
• BSc Chemistry- First Rank, University of Kerala

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

• • Essentials of Molecular Biology
  • Bioinformatics
  • NGS and Multi-OMICS Data Analysis
  • Computer-Aided Drug Design
  • Computational Chemistry for Bio-Systems
  • AI for Molecular Sciences

1. Devu R, Reshma AS, Philip T, Sherin DR. Deciphering genetic associations: Insights into common molecular pathways in Duchenne muscular dystrophy and cerebral palsy. J Comput Biophys Chem. 2026;25(1):99–108.
2. Murali M, Murali VP, Jayarajan OR, Sherin DR, Arya JS, Prasad MMV, Jayasree GE, Nair LK, Panicker SP, Maiti KK. 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. Adv Healthc Mater. 2026;15(3):e04133.
3. Aswin PJ, Gopal GG, Aswathi M, Mary VJC, Devu R, Sherin DR. Integrated machine learning and molecular simulation approaches for identifying HIV-1 reverse transcriptase inhibitors from abacavir analogues. ChemistrySelect. 2025;10(35):e01461.
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. 2025;10(15):e202405530.
5. Vimalkumar PS, Neethu S, Vishnu PM, Sherin DR, Madhukrishnan M, Anuja GS, Radhakrishnan KV, Maiti KK. Exploring apoptotic induction of malabaricone A in triple-negative breast cancer cells: An acylphenol phyto-entity isolated from Myristica malabarica. RSC Med Chem. 2024;15(10):3558-3575.
6. Anuja GJ, Biji M, Vishnu M, Sherin DR, Alisha V, Vimalkumar PS, Radhakrishnan KV, Maiti KK. A comprehensive apoptotic assessment of niloticin in cervical cancer cells: A tirucallane-type triterpenoid from Aphanamixis polystachya. RSC Med Chem. 2024;15:3444-3459.
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. 2024;9(23):24252-24267.
8. Philip S, Sherin DR, Manojkumar TK, Banu TCB, Roy RM. Molecular docking and simulation studies of pyrazolone-based bioactive ligands targeting the NF-κB signaling pathway. Mol Divers. 2024;28(3):1459-1469.
9. Sherin DR, Manojkumar TK. Molecular simulations of CRANADs to disclose a specific cyanide sensor in aqueous media. Comput Theor Chem. 2022;1217:113894.
10. Anwar S, Antony J, Vijayakurup V, Saikia M, Retnakumari AP, Liju VB, Nisthul AA, Sherin DR, Somaraj J, Aiswarya US, Alex VV, Sundaram S, Unni US, Bava SV, Anto NP, Ran S, Chittalakkottu S, Anto RJ. Pharmacological attenuation of melanoma by tryptanthrin through suppression of MITF-M via MEK/ERK signaling axis. Cell Mol Life Sci. 2022;79(9):478.
11. Raghi KR, Sherin DR, Archana TM, Saumya MJ, Manojkumar TK. Identification of potent ABL inhibitors from coumestrol: An integrative in silico approach. J Comput Biophys Chem. 2022;21(8):967-979.
12. Udayan S, Kuriakose AC, Mary P, Sherin DR, Manojkumar TK, Nampoori VPN, Thomas S. Experimental and theoretical investigation on nonlinear optical properties of LDS 821 dye in solvents and DNA. Spectrochim Acta A Mol Biomol Spectrosc. 2022;272:121011.
13. Sasi R, Sreejith SL, Ramesh G, Sherin DR, Kaviyil JE, Paul W, Joseph R. Ionic liquid based antimicrobial coating on polymeric surfaces: A green chemistry approach. Results Surf Interfaces. 2021;5:100026.
14. Sherin DR, Manojkumar TK. Exploring the selectivity of guanine scaffold in anticancer drug development by computational repurposing approach. Sci Rep. 2021;11:16251.
15. Udayan S, Elizabeth D, Sherin DR, Praveen VK, Sunny S, Jayamurthy P, Manojkumar TK, Nampoori VPN, Thomas S. Hexamethine hemicyanine dye as a thermo-optical probe for serum albumin. Opt Laser Technol. 2021;143:107351. 
16. Neethu S, Govind MG, Vimalkumar PS, Biji M, Sherin DR, Dan M, Radhakrishnan KV. Novel flavonoids from aerial parts of Myristica beddomei subsp. spherocarpa. Phytochem Lett. 2021;45:72-76.
17. Meenu MT, Rose A, Sherin DR, Nair AR, Manojkumar TK, Radhakrishnan KV, Varghese A. Protoberberine alkaloid-based ratiometric pH-responsive probe for detection of diabetic ketoacidosis. Dyes Pigments. 2021;194:109636.
18. Sherin DR, Sharanya N, Manojkumar TK. Potential drug leads for SARS-CoV-2 from phytochemicals of Aerva lanata: A machine learning approach. VirusDisease. 2021;32:757-765.
19. Prabha B, Sini S, Sherin DR, Neethu S, Rameshkumar KB, Manojkumar TK, Jayamurthy P, Radhakrishnan KV. Promalabaricone B from Myristica fatua seeds demonstrates antidiabetic potential by inhibiting carbohydrate-hydrolyzing enzymes and modulating glucose uptake. Nat Prod Res. 2021;35(5):867-872.
20. Sherin DR, Manojkumar TK, Prakash RC, Sobha VN. Molecular docking and dynamics simulation study of telomerase inhibitors as potential anticancer agents. Mater Today Proc. 2021;46:2898-2905.
21. Aswathy M, Kishore B, Dey P, Sasikumar P, Choudhary H, Anuja GJ, Sherin DR, Manojkumar TK, Ajaikumar BK, Radhakrishnan KV. Cytotoxic effects of extracts and triterpenoids from Dillenia indica against oral squamous cell carcinoma. ACS Pharmacol Transl Sci. 2021;4(2):834-847 
22. Udayan S, Sherin DR, Vijaykumar S, Manojkumar TK, Nampoori VPN, Thomas S. LDS 821 dye as a potential NIR probe for two-photon imaging of amyloid fibrils. Biomater Sci. 2020;8:6082-6092.
23. Saumya MJ, Raghi KR, Sherin DR, Haridas KR, Manojkumar TK. Butterfly methanes: Designing a novel class of anti-van’t Hoff carbons. ChemPhysChem. 2020;21(20):2272-2278.
24. Sherin DR, Manojkumar TK. Significance of five-membered heterocycles in fine tuning of HOMO–LUMO gap of donor–acceptor systems as organic solar cell materials: A DFT approach. Mater Today Proc. 2020;33:1229-1233.
25. Thomas M, Sherin DR, Asha S, Manojkumar TK, Anilkumar G. Mechanism and scope of CuI/DABCO catalysed C–S coupling reaction. Polyhedron. 2020;176:114269.
26. Arya JS, Joseph MM, Sherin DR, Nair JB, Manojkumar TK, Maiti KK. Exploring mitochondria-mediated intrinsic apoptosis by new phytochemical entities. J Med Chem. 2019;62:8311-8329.
27. Sherin DR, Geethu CK, Dileep JS, Manojkumar TK. Homology modeling and 3D-QSAR studies of arylpiperazine derivatives as 5-HT1A receptor agonists. Comput Biol Chem. 2019;78:108-115.
28. Akhila VR, Priya Rani M, Sherin DR, Krishnapriya KG, Manojkumar TK, Rajasekharan KN. Mechanochemical synthesis of 4-amino-2-arylamino-5-(benzofuran-2-oyl)thiazoles as antidiabetic agents. Lett Org Chem. 2019;16:560-568.
29. Greeshma G, Prabha B, Alfred J, Reshmitha TR, Sherin DR, Sabu M, Manojkumar TK, Radhakrishnan KV. Antidiabetic properties of apiforol isolated from Musa balbisiana. J Sci Food Agric. 2019;99:2521-2529.
30. Prabha B, Neethu S, Krishnan SL, Sherin DR, Ananthakrishnan R, Rameshkumar KB, Jayamurthy P, Madhukrishnan M, Manojkumar TK, Radhakrishnan KV. Antidiabetic potential of phytochemicals isolated from Myristica fatua. Bioorg Med Chem. 2018;26(12):3461-3467.
31. Sasikumar P, Sharathna P, Prabha B, Varughese S, Kumar NA, Sivan VV, Sherin DR, Suresh E, Manojkumar TK, Radhakrishnan KV. Dihydro-β-agarofuran sesquiterpenoids as α-glucosidase inhibitors. Phytochem Lett. 2018;26:1-8.
32. Sherin DR, Manojkumar TK, Rajasekharan KN. Logic operations based on analyte response of CRANAD-1: A molecular switch as acid-base sensor. ChemistrySelect. 2018;3(1):170-175.
33. Raghi KR, Sherin DR, Saumya MJ, Arun PS, Sobha VN, Manojkumar TK. Molecular electrostatic potential and docking studies of gallic acid derivatives as ABL inhibitors. Comput Biol Chem. 2018;74:239-246.
34. Sherin DR, Rajasekharan KN. Antioxidant activities of mechanochemically synthesized 1-aryl-3,5-bis(styryl)pyrazoles. Indian J Heterocycl Chem. 2016;26:81-86.
35. Sherin DR, Manojkumar TK, Rajasekharan KN. CRANAD-1 as a cyanide sensor in aqueous media: A theoretical study. RSC Adv. 2016;6:99385-99390
36. Sherin DR, Rajasekharan KN. Curcuminoid-derived 3,5-bis(styryl)isoxazoles: Mechanochemical synthesis and antioxidant activity. J Chem Sci. 2016;128:1315-1319.
37. Sherin DR, Rajasekharan KN. Mechanochemical synthesis and antioxidant activity of curcumin-templated azoles. Arch Pharm. 2015;348:908-914.
38. Sherin DR, Thomas SG, Rajasekharan KN. Synthesis of difluoro-styryl dioxaborines for cyanide ion sensing. Heterocycl Commun. 2015;21:381-386.
39. Mayadevi M, Sherin DR, Keerthi VS, Rajasekharan KN, Omkumar RV. Curcumin as an inhibitor of calcium/calmodulin-dependent protein kinase II. Bioorg Med Chem. 2012;20(20):6040-6047.

• Books / Book Chapters

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

• Exploring Unique Genomic Signatures in Fibromyalgia: Advancing Diagnostic Solutions
  and Therapeutic Approaches- SEED Grant 2024

• Academic Coordinator, SoDS
• Program Coordinator, MSc Data Science and BioAI
• Activity Chair, AISHE, accreditation, ranking

Professional Memberships

• Royal Society of Chemistry (RSC) – Affiliate Member

Workshops / Seminars Organized

• 3-day workshop: Machine Learning: Redefining Boundaries in Healthcare and Drug Discovery (SoDS, 2025)
• 2-day workshop: Molecular Docking & Pharmacophore Modeling (CUSAT, 2025)
• 3-day workshop: AI & ML for Chemoinformatics: From Theory to Practice (Farook College, 2026)
• 2-day conference: AI for Chemical Sciences (CUSAT, 2026)

Invited Lectures / Talks

• Resource person for above workshops and conferences

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