Computational Quantum Chemical Study, Insilco ADMET, and Molecular Docking Study of 2-Mercapto Benzimidazole
| Autor: | Natte Kavitha, Munagala Alivelu, Ramaiah Konakanchi |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Polymers and Plastics
010405 organic chemistry Chemistry Organic Chemistry Hyperpolarizability 010402 general chemistry Energy minimization 01 natural sciences 0104 chemical sciences Polarizability Computational chemistry Materials Chemistry Molecule Density functional theory HOMO/LUMO Basis set Natural bond orbital |
| Zdroj: | Polycyclic Aromatic Compounds. 42:5534-5549 |
| ISSN: | 1563-5333 1040-6638 |
| Popis: | The title compound 2-mercapto benzimidazole (MBI) was deliberated optimal structure, data were calculated using the density functional theory (DFT) B3LYP method on 6-311++G (d, p) basis set. The structural parameters were derived from geometry optimization and compared with experimental parameters. The HOMO and LUMO energies are calculated for the title molecule. NBO analysis was carried out to identify the internal molecular electronic interactions and their stabilizing energies. The DFT has been used to deduce the properties like polarizability (α), dipole moment (μ), and first hyperpolarizability (β). Electrostatic potential plotting with iso-surface plot (MESP) and the mappings of electron density with molecular electrostatic potential has been constructing for the concept of charge distribution in molecules as the sites of nucleophilic reactions and electrophilic effect. Header compound has greater drug-likeness and ADMET proficiency. Molecular docking simulations have been analyzed to identify the binding affinity of the title compound with Covid-19 protein (5R7Y). [ABSTRACT FROM AUTHOR] Copyright of Polycyclic Aromatic Compounds is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Databáze: | OpenAIRE |
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