A. Ram Kumar
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Research Subjects
A. Ram Kumar has a total of 30 co-authors. Here are the top co-authors by number of shared publications:
- Sangavanaicker Selvaraj
Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMATS), Chennai, 602105, Tamil Nadu, India
5 shared publications A.S. Vickram
2 shared publications- Suresh Ghotekar
Centre for Herbal Pharmacology and Environmental Sustainability, Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education, Kelambakkam 603103, Tamil Nadu, India
2 shared publications - Vishnu Ashok Adole
Department of Chemistry Mahatma Gandhi Vidyamandir's Loknete Vyankatrao Hiray Arts Science and Commerce College Nashik Maharashtra India
2 shared publications A. Ravi
1 shared publicationAlfind Paul Frit A
1 shared publication
Latest Publications
- 2 July 2025
- Published by Elsevier in Journal of Molecular Structure
- Vol. 1346
Experimental and theoretical investigations on antiproliferative compound nootkatone’s vibrational characteristics, solvent effects of electronic properties, topological insights, Hirshfeld surface, donor-acceptor insights, ADME, and molecular docking against SMAD proteins
- 2 July 2025
- Published by Elsevier in Journal of Molecular Structure
- Vol. 1346
Experimental and theoretical investigations on antiproliferative compound nootkatone’s vibrational characteristics, solvent effects of electronic properties, topological insights, Hirshfeld surface, donor-acceptor insights, ADME, and molecular docking against SMAD proteins
- 10 November 2024
- Published by Elsevier in Journal of Molecular Structure
- Vol. 1323
A theoretical investigation into the impact of solvents (alkanolic and non-alkanolic), structural and spectroscopic properties, donor-acceptor insights, Hirshfeld surface, and molecular docking of the anti-tumor compound (2E)-3-[4-(dimethylamino)phenyl]-1-(3-nitrophenyl)prop‑2-en-1-one
- 10 November 2024
- Published by Elsevier in Journal of Molecular Structure
- Vol. 1323
A theoretical investigation into the impact of solvents (alkanolic and non-alkanolic), structural and spectroscopic properties, donor-acceptor insights, Hirshfeld surface, and molecular docking of the anti-tumor compound (2E)-3-[4-(dimethylamino)phenyl]-1-(3-nitrophenyl)prop‑2-en-1-one
- Open Access
- 12 July 2024
- Published by Asian Research Association in International Research Journal of Multidisciplinary Technovation
- p. 32-53
Quantum Chemical Computational Studies on the Structural Aspects, Spectroscopic Properties, Hirshfeld Surfaces, Donor-Acceptor Interactions and Molecular Docking of Clascosterone: A Promising Antitumor Agent
In the present investigation, computations based on density functional theory (DFT) were employed to scrutinize the molecular configurations of clascosterone. Optimization was achieved using the DFT/B3LYP method with the 6-31G (d,p) basis set to thoroughly explore its structural and spectroscopic features. Additionally, molecular electrostatic potential (MEP) and Mulliken population analyses were conducted to comprehend the bonding characteristics and reactive sites. The Hirshfeld surface highlighted predominant H•••H interactions (71.5%), followed by O•••H interactions (25.5%). The stability of the compound was confirmed through the determination of hyperconjugative interactions using Natural Bond Orbital (NBO) analysis. Furthermore, molecular docking assessed the potential biological significance of clascosterone as an antitumor agent, targeting SMAD proteins like SMAD3 and SMAD4, resulting in binding energies of -8.22 and -8.57 kcal/mol, respectively.
- 12 July 2024
- Published by Asian Research Association in International Research Journal of Multidisciplinary Technovation
- p. 32-53
Open AccessQuantum Chemical Computational Studies on the Structural Aspects, Spectroscopic Properties, Hirshfeld Surfaces, Donor-Acceptor Interactions and Molecular Docking of Clascosterone: A Promising Antitumor Agent
In the present investigation, computations based on density functional theory (DFT) were employed to scrutinize the molecular configurations of clascosterone. Optimization was achieved using the DFT/B3LYP method with the 6-31G (d,p) basis set to thoroughly explore its structural and spectroscopic features. Additionally, molecular electrostatic potential (MEP) and Mulliken population analyses were conducted to comprehend the bonding characteristics and reactive sites. The Hirshfeld surface highlighted predominant H•••H interactions (71.5%), followed by O•••H interactions (25.5%). The stability of the compound was confirmed through the determination of hyperconjugative interactions using Natural Bond Orbital (NBO) analysis. Furthermore, molecular docking assessed the potential biological significance of clascosterone as an antitumor agent, targeting SMAD proteins like SMAD3 and SMAD4, resulting in binding energies of -8.22 and -8.57 kcal/mol, respectively.