Exploring the structural, photophysical and optoelectronic properties of a diaryl heptanoid curcumin derivative and identification as a SARS-CoV-2 inhibitor.
Curcumin
DFT
Molecular Docking
Molecular dynamics
UV–visible
XRD
Journal
Journal of molecular structure
ISSN: 0022-2860
Titre abrégé: J Mol Struct
Pays: Netherlands
ID NLM: 0141747
Informations de publication
Date de publication:
05 Jun 2023
05 Jun 2023
Historique:
received:
12
02
2022
revised:
03
02
2023
accepted:
05
02
2023
pubmed:
15
2
2023
medline:
15
2
2023
entrez:
14
2
2023
Statut:
ppublish
Résumé
Developing modifiable natural products those having antiviral activities against SARS-CoV-2 is a key research area which is popular in current scenario of COVID pandemic. A diaryl heptanoid curcumin and its derivatives are already presenting promising candidates for anti-viral drug development. We have synthesized single crystals of a dimethylamino derivative of natural curcumin and structural characterization was done by single crystal XRD analysis. Using steady-state absorption and emission spectra and guided by complimentary ab initio calculations, we unraveled the solvent effects on the photophysical properties of the dimethyl amino curcumin derivative. Chemical reactivity of the compound has investigated using frontier molecular orbitals and molecular electrostatic potential surface. High stability of the curcumin derivative in water environment has evaluated by Radial Distributions Functions (RDF) calculated via Molecular Dynamics (MD) simulations. The inhibitory activity of the title compound was evaluated by in silico methods and the stability of the protein-ligand complexes were studied using Molecular Dynamics simulations and MM-PBSA analysis. With this detailed study, we hope to motivate scientific community to develop new curcumin derivatives against SARS-CoV-2 virus.
Identifiants
pubmed: 36785704
doi: 10.1016/j.molstruc.2023.135110
pii: S0022-2860(23)00210-7
pmc: PMC9910092
doi:
Types de publication
Journal Article
Langues
eng
Pagination
135110Informations de copyright
© 2023 Elsevier B.V. All rights reserved.
Déclaration de conflit d'intérêts
All authors have participated in (a) conception and design, or analysis and interpretation of the data; (b) drafting the article or revising it critically for important intellectual content; and (c) approval of the final version. This manuscript has not been submitted to, nor is under review at, another journal or other publishing venue.
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