Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Computational investigation into the structure, effect of band gap energies, charge transfer, reactivity, thermal energies and NADPH inhibitory activity of a benzimidazole derivative Description An account of the resource 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. Creator An entity primarily responsible for making the resource Abhijith R.; Datta R.; Sakthivel S.; Khaled J.M.; Muthu S. Source A related resource from which the described resource is derived Computational and Theoretical Chemistry, Vol-1241 Publisher An entity responsible for making the resource available Elsevier B.V. Date A point or period of time associated with an event in the lifecycle of the resource 2024-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.comptc.2024.114908" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.comptc.2024.114908</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85205533366&amp;doi=10.1016%2Fj.comptc.2024.114908&amp;partnerID=40&amp;md5=d7da0621833e9ccb962d8a5c395f8608" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85205533366&amp;doi=10.1016%2fj.comptc.2024.114908&amp;partnerID=40&amp;md5=d7da0621833e9ccb962d8a5c395f8608</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 2210271X Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant 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