Dr. Geetha D. V. | University of Mysore | India
Dr. Geetha D. V.’s research primarily focuses on the structural analysis and characterization of biologically and medicinally relevant compounds. She extensively utilizes X-ray crystallography and powder diffraction techniques to elucidate the three-dimensional structures of heterocyclic compounds, chalcones, indole derivatives, and hydrazones, providing detailed insights into their molecular packing and intermolecular interactions. Her work integrates quantum chemical computations, particularly Density Functional Theory (DFT), to investigate electronic properties, spectroscopic behavior, and reactivity patterns of novel molecules. She applies molecular docking and molecular dynamics simulations to study ligand–protein interactions, with special attention to antiviral targets like SARS-CoV-2 proteins, highlighting critical residues and interaction mechanisms. Additionally, Dr. Geetha explores Hirshfeld surface analysis to visualize and quantify intermolecular contacts and non-covalent interactions. Her research extends to the design and synthesis of novel heterocyclic molecules, combining experimental and computational approaches for structure–activity correlation. She has contributed to understanding drug-like properties, binding affinities, and stability profiles of therapeutic candidates. Her studies also involve electrostatic potential mapping, frontier molecular orbital analysis, and hydrogen-bonding evaluation, providing predictive insights for biological activity. The integration of crystallography, computational chemistry, and in-silico studies allows her to develop a comprehensive understanding of molecular behavior in both solid-state and biological environments. Her work consistently emphasizes innovation, molecular-level insight, and application to pharmacologically relevant systems, bridging experimental and theoretical chemistry. Dr. Geetha’s research contributes to rational drug design, molecular recognition studies, and advanced material analysis, reflecting a strong interdisciplinary approach in physical, computational, and medicinal chemistry.
Profile: Scopus
Featured Publications
Karthik, V., Santhosh, C., Geetha, D. V., Chandini, K. M., Sindogi, K., Sridhar, M. A., & Sadashiva, M. P. (2026). Multifaceted exploration of benzyl 5-(p-tolyl)-1,3,4-thiadiazole-2-carboxylate: Spectroscopic, structural, and computational insights into its drug-like potential. Journal of Molecular Structure, 1350, 143963.
Geetha, D. V., Harisha, A. S., Karthik, V., Chanadana, S. N., Kavitha, H. D., Lakshminarayana, B. N., & Sridhar, M. A. (2026). X-ray structural analysis, quantum chemical computations, molecular docking, and molecular dynamics simulations of diethyl 5’-amino-3,3-dibromo-2,6-dicyano-1,2,3,4-tetrahydro-[1,1.3,1-terphenyl] 2,4-dicarboxylate. Journal of Molecular Structure, 1351, 144142.
Lakshminarayana, B. N., Sreenatha, N. R., Sharath, C. L., Geetha, D. V., Shivakumar, N., & Balakrishna, K. (2025). Synthesis and comparative investigations of DFT/B3LYP, B3PW91, CAM-B3LYP and HSEH1PBE methods applied to molecular structure, spectroscopic analysis, electronic properties of a novel hydrazone having triazole and pyrazole moiety. Results in Chemistry.
Al-Ostoot, F. H., Akhileshwari, P., Kameshwar, V. H., Geetha, D. V., Aljohani, M. S., Alharbi, H. Y., Khanum, S. A., & Sridhar, M. A. (2024). Structural and theoretical exploration of a multi-methoxy chalcone: Synthesis, quantum theory, electrostatics, molecular packing, DFT analysis, and in-silico anti-cancer evaluation. Heliyon, e33814.
Geetha, D. V., Sharath, C. L., Shivakumar, N., Lakshminarayana, B. N., Chandini, K. M., & Balakrishna, K. (n.d.). Novel series of hydrazones carrying pyrazole and triazole moiety: Synthesis, structural elucidation, quantum computational studies and antiviral activity against SARS-Cov-2.