S.No.	Authors	Title	Journal	Volume	Pages	Year
1	#Al-Wahaibi, Lamya H.#Chakraborty, Annesha#Warda, Eman T.#Blacque, Olivier#Hassan, Hanan M.#Percino, M. Judith#El-Emam, Ali A.#Thamotharan, Subbiah	Experimental and computational investigations of two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives: crystal structures, antiproliferative activity, molecular docking, and molecular dynamic simulations	Structural Chemistry			2025
2	#Chakraborty, Annesha#Krishnan, Vignesh#Thamotharan, Subbiah	Generative adversarial network (GAN) model-based design of potent SARS-CoV-2 Mpro inhibitors using the electron density of ligands and 3D binding pockets: insights from molecular docking, dynamics simulation, and MM-GBSA analysis	Molecular Diversity			2024
3	#Al-Wahaibi, Lamya H.#Chakraborty, Annesha#Warda, Eman T.#Blacque, Olivier#Hassan, Hanan M.#Percino, M. Judith#El-Emam, Ali A.#Thamotharan, Subbiah	Experimental and computational investigations of two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives: crystal structures, antiproliferative activity, molecular docking, and molecular dynamic simulations	Structural Chemistry			2025
4	#Javid, Ruqqaya#Dar, Shahnawaz Ahmad#Mohan, Suma#Baba, Zahoor Ahmad#Wani, Faheem Jeelani#Yaqoob, Munazah#Javid, P.M.Osman#Padder, Shahid Ahmad#Ganai, Shabir Ahmad	Comparative anti-oxidant and anti-inflammatory study of diverse honey types of Kashmir valley through In Vitro, analytical chemistry and computational approach	Computational Biology and Chemistry	118	108499	2025
5	#Galvez, Carolina E.#Piro, Oscar E.#Echeverría, Gustavo A.#Vignesh, Krishnan#Thamotharan, Subbiah#Loandos, María del H.#Gil, Diego M.	Supramolecular assembly mediated by hydrogen bonds and weak noncovalent interactions in two eucalyptol derivatives with potential antineoplastic activity: crystal structure, Hirshfeld surface analysis, DFT calculations and molecular docking analysis	CrystEngComm			2025
6	#Al-Wahaibi, Lamya H.#Krishnan, Vignesh#Hassan, Hanan M.#Abdelbaky, Mohammed S.M.#Garcia-Granda, Santiago#El-Emam, Ali A.#Percino, M. Judith#Thamotharan, Subbiah	Exploring the effect of substituents on the supramolecular assemblies built by non-covalent interactions in three closely related 1,3,4-oxadiazole-2(3H)-thione derivatives: An evaluation of antimicrobial and anti-proliferative activities	Journal of Molecular Structure	1302	137501	2024
7	#Marimuthu ,Sathish Kumar#, Ramakrishnan ,Vigneshwar# and Thamotharan ,Subbiah	Targeting dual substrate pockets of colistin resistance conferring MCR-1 of Escherichia coli with natural products: insights from high throughput virtual screening and molecular dynamics simulations	Journal of Biomolecular Structure and Dynamics		1
8	#Deevi, Sunil Kumar#Anilkumar, Bhadra#Anilkumar, Aneya#Kouser, Sania#Rajendran, Sasikala#Ramani, Prasanna#Vishnuprasad, Chethala N.#Mohan S, Suma#Nanjan, Pandurangan	Expedient Synthesis of Anacardic Acid and Analogues by Suzuki–Miyaura Cross [C(sp2)-C(sp3)] Coupling and Their Antidiabetic Action	ChemistrySelect	10	e202501742	2025
9	#Diaz, Aathithya#Ramakrishnan, Vigneshwar	Effect of osmolytes on the EcoRI endonuclease: Insights into hydration and protein dynamics from molecular dynamics simulations.	Computational biology and chemistry	105	107883	2023
10	#Sathiyamoorthy, Jananishree#Rathore, Sudarshan Singh#Mohan, Suma#Uma Maheshwari, C.#Ramakrishnan, Jayapradha	Elucidation of furanone as ergosterol pathway inhibitor in Cryptococcus neoformans.	Journal of biomolecular structure & dynamics	42	6013	2024