Computational investigation into the structure, effect of band gap energies, charge transfer, reactivity, thermal energies and NADPH inhibitory activity of a benzimidazole derivative
- Title
- Computational investigation into the structure, effect of band gap energies, charge transfer, reactivity, thermal energies and NADPH inhibitory activity of a benzimidazole derivative
- Creator
- Abhijith R.; Datta R.; Sakthivel S.; Khaled J.M.; Muthu S.
- Description
- This work contains computational investigations of a benzimidazole derivative consisting of density functional theory, electronic structure and biological evaluation of a benzimidazole derivative. Density functional theory evaluation were conducted, starting from geometry optimisation, followed by the molecular electrostatic potential, spectral analyses, polarizability studies and thermodynamic analyses via the frequency calculations. Solvent frontier molecular orbital analyses, impact on the properties of the molecule were modelled with the IEFPCM model of solvation. Topological analyses helped to ascertain the molecule's electronic structure. Biological assessment included pharmacokinetic property evaluation and molecular docking. Pharmacokinetic descriptors were generated using online tools and the molecule was assessed for its efficacy as a drug molecule by comparing with the rules concerning drug-likeness and analysing the descriptors relating to absorption, distribution, metabolism, excretion and toxicity of the molecule. Docking of the molecule with the two targets, 7D3E and 3A1F, yielded a good binding energy of ?7.39 and ?5.81 kcal/mol respectively. 2024 Elsevier B.V.
- Source
- Computational and Theoretical Chemistry, Vol-1241
- Date
- 2024-01-01
- Publisher
- Elsevier B.V.
- Coverage
- Abhijith R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India; Datta R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India; Sakthivel S., Department of Physics, Panimalar Engineering College, Tamil Nadu, Chennai, 600 123, India; Khaled J.M., Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia; Muthu S., Department of Physics, Arignar Anna Govt. Arts College, Tamil Nadu, Cheyyar, 604407, India
- Rights
- Restricted Access
- Relation
- ISSN: 2210271X
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Abhijith R.; Datta R.; Sakthivel S.; Khaled J.M.; Muthu S., “Computational investigation into the structure, effect of band gap energies, charge transfer, reactivity, thermal energies and NADPH inhibitory activity of a benzimidazole derivative,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 24, 2025, https://archives.christuniversity.in/items/show/12720.