Experimental, and theoretical investigations on the structure and vibrational spectral analysis of oxalate complex of nicotinamide and computational scrutiny against prostate cancer.
FT-IR/FT-Raman spectra
HOMO/LUMO
NAOX
NBO
molecular docking
molecular dynamics
quantum chemical analysis
Journal
Journal of biomolecular structure & dynamics
ISSN: 1538-0254
Titre abrégé: J Biomol Struct Dyn
Pays: England
ID NLM: 8404176
Informations de publication
Date de publication:
2022
2022
Historique:
pubmed:
19
6
2021
medline:
17
12
2022
entrez:
18
6
2021
Statut:
ppublish
Résumé
This investigation involved oxalate salt of B vitamin experimental and theoretical spectra analysis. Docking studies and molecular dynamic simulation analysis were also carried out against the target protein involved in prostate cancer. At room temperature, the infra-red and Raman spectra results were chronicled in at range 4000
Identifiants
pubmed: 34143950
doi: 10.1080/07391102.2021.1938231
doi:
Substances chimiques
Niacinamide
25X51I8RD4
Oxalates
0
Vitamin B Complex
12001-76-2
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM