Vibrational spectroscopy, quantum computational and molecular docking studies on 2-chloroquinoline-3-carboxaldehyde.
DFT
Molecular docking
NBO
NLO
Vibrational spectra
Journal
Heliyon
ISSN: 2405-8440
Titre abrégé: Heliyon
Pays: England
ID NLM: 101672560
Informations de publication
Date de publication:
Jul 2021
Jul 2021
Historique:
received:
13
04
2021
revised:
02
05
2021
accepted:
06
07
2021
entrez:
4
8
2021
pubmed:
5
8
2021
medline:
5
8
2021
Statut:
epublish
Résumé
The quantum mechanical density functional theory (DFT) approach was used to analyze vibrational spectroscopy for the title compound 2-chloroquinoline-3-carboxaldehyde, and the observations were compared to experimental results. B3LYP with the 6-311++ G (d, p) basis set produces the optimized molecular structure and vibrational assignments. The charge delocalization and hyper conjugative interactions were studied using NBO analysis. Fukui functions were used to determine the chemical reactivity of the examined molecule. The linear polarizability, first order polarizability, NLO and Thermodynamic properties are calculated. Additionally, Molecular electrostatic potential (MEP) and HOMO-LUMO are reported. Multi wavefunction analysis like ELF (Electron Localization Function) and LOL (Localized Orbital Locator) are analyzed. For the headline compound, drug-likeness properties were examined. Molecular docking analysis on the examined molecule are done to understand the biological functions of the headline molecule and the minimum binding energy, hydrogen bond interactions, are analyzed.
Identifiants
pubmed: 34345729
doi: 10.1016/j.heliyon.2021.e07529
pii: S2405-8440(21)01632-7
pmc: PMC8319014
doi:
Types de publication
Journal Article
Langues
eng
Pagination
e07529Informations de copyright
© 2021 Published by Elsevier Ltd.
Déclaration de conflit d'intérêts
The authors declare no conflict of interest.
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