| Autor: |
Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Tarun Chaudhary, Bhawani Datt Joshi |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
|
| Zdroj: |
Chemical Physics Impact, Vol 8, Iss , Pp 100641- (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2667-0224 |
| DOI: |
10.1016/j.chphi.2024.100641 |
| Popis: |
Molecular stability, chemical reactive sites, and global reactivity descriptors of cirsilineol have been investigated by using computational and molecular docking approaches. The density functional theory (DFT) was employed with the functional B3LYP/6–311++G(d,p). The lowest energy structure of cirsilineol was investigated, with an energy of -767,080.1261 kcal/mol. The hydrogen bonding investigation based on the QTAIM study showed that H31…O5 has the strongest interaction. RDG isosurface has also provided insights into intra-molecular hydrogen bonding and other interactions. The high ELF value for hydrogen suggested that electrons were more localized in it. The lone pair interaction LP(2)O6 → π*(C18-C20) with a higher stabilization energy of 73.08 kcal/mol is crucial to the stabilization of the molecule, and the oxygens and hydrogens with methyl groups function as nucleophilic and electrophilic sites in the molecule. The chemical reactivity and hardness of the molecule in terms of the HOMO-LUMO energy gap (ΔEL-H) have been carried. Moreover, molecular docking of the title molecule with the enzyme Aldose reductase has been performed to check the binding interaction as well as the reactive sites of the molecule. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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