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 Structure of molecule, density gradient, orbital locator and reactivity of 5,6-dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole- potent inhibitor of map kinase Subject The topic of the resource ADMET; DFT; Docking; MEP; NLO Description An account of the resource The present work consists of theoretical studies with the DFT technique on the benzo[d]imidazole derivative, 5,6-Dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole, and its biological evaluation in silico. The molecule is subjected to geometry optimisation and further DFT studies in gas and solvent phases. Upon solvation with polar solvents, gradual variation in properties result. Topological analyses are performed using Multiwfn software (ELF, LOL, RDG and charge transfer) to illustrate the electron density distribution, interactions, and excitation within the title molecule. ADMETLab 2.0, PreADMET, and SwissADME online tools compute the ADMET profile. Select MAP-kinase target proteins are docked against the title molecule using AutoDock Tools and PyMOL. Discovery Studio Visualizer software is run for visualisation and result analysis of the docked ligand-protein complex. 2023 Elsevier B.V. Creator An entity primarily responsible for making the resource Parakkal S.C.; Datta R.; Muthu S.; Al-Saadi A.A. Source A related resource from which the described resource is derived Journal of Molecular Structure, Vol-1289 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 2023-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.molstruc.2023.135794" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molstruc.2023.135794</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85160808229&amp;doi=10.1016%2Fj.molstruc.2023.135794&amp;partnerID=40&amp;md5=ac6bdabddb799409afff9c2ab88ace76" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85160808229&amp;doi=10.1016%2fj.molstruc.2023.135794&amp;partnerID=40&amp;md5=ac6bdabddb799409afff9c2ab88ace76</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 222860; CODEN: JMOSB 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 Parakkal S.C., Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru, 560029, India; Datta R., Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru, 560029, India; Muthu S., Department of Physics, Arignar Anna Government Arts College, Tamil Nadu, Cheyyar, 604407, India; Al-Saadi A.A., Department of Chemistry, King Fahd University of Petroleum &amp; Minerals, Dhahran, 3126, Saudi Arabia