| Hydrazone-linked isatin-pyridine hybrids for EGFR inhibition: Insights from density functional and molecular docking analyses | Journal of Molecular Structure | 2026 | https://doi.org/10.1016/j.molstruc.2025.145130 | 6th | Shilendra K. Pathak a , Zohra Siddiqui b , Anushree Maurya b , Mamta Pal b , Raj Shukla b , Ruchi Srivastava c , Vikas K. Shukla d , Onkar Prasad b , Leena Sinha b | |
| In Silico and in Vitro Evaluation of (1H-indol-3-ylmethylene)-pyridin-3-yl-amine as 6 a Potent Inhibitor for VEGFR2, EGFR and Progesterone Receptors | Iranian Chemical Society | 2025 | DOI: 10.22036/pcr.2025.500025.2629 | 6th | Z. Siddiquia , A. Mauryaa , M. Pala , R. Shuklaa , S.K. Pathakb , R. Srivastavac , V.K. Shuklad 8 , O. Prasada and L. Sinhaa, 9 * | |
| A Novel Pyridopyrimidine Derivative as a Potential Breast Cancer Agent: DFT, Docking, MD Simulation, and Cytotoxic Studies | Chemistry & Biodiversity, | 2025 | https://doi.org/10.1002/cbdv.202501955 | 7 | Anushree Maurya1 Lamya H. Al-Wahaibi2 Mamta Pal1 Raj Shukla1 Zohra Siddiqui1 Shilendra K. Pathak3 Ruchi Srivastava4 Vikas K. Shukla5 Himani Kulshrestha6 Mustafa Kurban7 Ali A. El-Emam8 Onkar Prasad1 Leena Sinha1 | |
| In silico insights into dual COX inhibition by fluorosubstituted indole derivative using DFT, molecular docking, and MD simulation studies | J Chin Chem Soc. | 2025 | DOI: 10.1002/jccs.70020 | 5th | Mamta Pal 1 | Raj Shukla1 | Anushree Maurya1 | Zohra Siddiqui 1 | Ruchi Srivastava2 | Shilendra K. Pathak3 | Vikas K. Shukla4 | Onkar Prasad1 | Leena Sinha | |
| • A comprehensive analysis 0f spectroscopic and drug-like properties of dimethyl 5- hydroxybenzene-1,3-dicarboxylate: insights from DFT and MD simulations. | Molecular Simulation | 2024 | https://doi.org/10.1080/08927022.2024.2397463. | 6th | Mamta Pala , Anushree Mauryaa , Raj Shuklaa , Zohra Siddiquia , Shilendra Kumar Pathakb , Ruchi Srivastavaa , Vikas K. Shuklac , Onkar Prasada and Leena Sinhaa | |
| Structural Characterization, Spectroscopic Profile, Molecular Docking, ADMET Properties, Molecular Dynamics Simulation Studies, and Molecular Mechanics Generalized Born Surface Area Analysis of 5-(Adamantan-1-yl)-4-butyl-2,4-dihydro-3H-1,2,4-triazole-3-th | ACS omega | 2024 | 10.1021/acsomega.4c03512 | | | |
| Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2, 4- Dihydro-3H-1, 2, 4-Triazole-3-Thione, a Potential Anti-proliferative Agent. Polycyclic Aromatic Compounds | Taylor & Francis , Polycyclic Aromatic Compounds | 2024 | 10.1080/10406638.2023.2219362 | | | |
| Spectroscopic, electronic structure, molecular docking, and molecular dynamics simulation study of 7-Trifluoromethyl-1H-indole-2-carboxylic acid as an aromatase inhibitor | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2022 | | | | |
| | 2022 | https://doi.org/10.1016/j.saa.2022.121530 | 2nd | Isha Singh a , Ruchi Srivastava a , Vikas K. Shukla b , Shilendra K. Pathak c , Tanay Burman d , Aamal A. Al-Mutairi e , Ali A. El-Emam f, Onkar Prasad a, Leena Sinha a Show more | |
| DFT Study on the Electronic Properties, Spectroscopic Profile, and Biological Activity of 2 Amino-5-trifluoromethyl-1,3,4-thiadiazole with Anticancer Properties. | ACS OMEGA | 2020 | https://doi.org/10.1021/acsomega.0c04474 | 3rd | Isha SinghLamya H. Al-Wahaibi*Ruchi SrivastavaOnkar PrasadShilendra K. PathakSaurabh KumarShama ParveenMonisha BanerjeeAli A. El-EmamLeena Sinha* | |
| Experimental and theoretical DFT (B3LYP, X3LYP,CAM-B3LYP and M06-2X) study on electronic structure, spectral features, Hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid | Molecular Simulation | 2019 | https://doi.org/10.1080/08927022.2019.1629434 | 4th | Isha Singh,Ali A. El-Emam,Shilendra K. Pathak,Ruchi Srivastava,Vikas K. Shukla,Onkar Prasad &Leena Sinha | |
| A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate. | Journal of Molecular Structure | 2017 | https://doi.org/10.1016/j.molstruc.2017.02.084 | 1st | Ruchi Srivastava a , Fatmah A.M. Al-Omary b , Ali A. El-Emam b, Shilendra K. Pathak a , M. Karabacak c, Vijay Narayan d , Satish Chand d , Onkar Prasad a, Leena Sinha | |
| Special features, electric properties, NBO analysis and reactivity descriptors of 2-(2-(Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies. | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2015 | https://doi.org/10.1016/j.saa.2014.09.091 | 1st | Ruchi Srivastava a , L. Sinha a, M. Karabacak b , O. Prasad a, S.K. Pathak a , A.M. Asiri c d, M. Cinar e | |
| Synthesis, structural characterization, and antimicrobial evaluation of a novel indole-based Schiff base: DFT Insights and molecular docking studies | Journal of Molecular Structure | 2026 | 10.1016/j.molstruc.2026.146788 | 7 | Mamta Pal a , Karunesh Keshav b , Onkar Prasad a , Sakshi Tanya c , Abadh Kishor Jha d , Pritam Torawane e , Ruchi Srivastava f , Leena Sinha | |
