Structure of molecule, density gradient, orbital locator and reactivity of 5,6-dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole- potent inhibitor of map kinase
- Title
- Structure of molecule, density gradient, orbital locator and reactivity of 5,6-dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole- potent inhibitor of map kinase
- Creator
- Parakkal S.C.; Datta R.; Muthu S.; Al-Saadi A.A.
- Description
- 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.
- Source
- Journal of Molecular Structure, Vol-1289
- Date
- 2023-01-01
- Publisher
- Elsevier B.V.
- Subject
- ADMET; DFT; Docking; MEP; NLO
- Coverage
- 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 & Minerals, Dhahran, 3126, Saudi Arabia
- Rights
- Restricted Access
- Relation
- ISSN: 222860; CODEN: JMOSB
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Parakkal S.C.; Datta R.; Muthu S.; Al-Saadi A.A., “Structure of molecule, density gradient, orbital locator and reactivity of 5,6-dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole- potent inhibitor of map kinase,” CHRIST (Deemed To Be University) Institutional Repository, accessed March 4, 2025, https://archives.christuniversity.in/items/show/14020.