Exploration of semi-carbazone derivatives as promising agents against cholera: Insights from spectroscopic analysis, reactivity studies (ELF, HOMO-LUMO, NBO), solvation effects, and molecular docking investigations

Exploration of semi-carbazone derivatives as promising agents against cholera: Insights from spectroscopic analysis, reactivity studies (ELF, HOMO-LUMO, NBO), solvation effects, and molecular docking investigations

This study is aimed at evaluating the impact of solvation on the structural, spectroscopy (UV, NMR, FT-IR), reactivity, bonding interactions, and the drug potential of Pyridine 4-Carbaldehyde Semi-carbazone (PCS) against the disease (cholera) causing protein in the Gram-negative bacterium; Vibrio ch...

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Bibliographic Details
Main Authors: Aniekan E. Owen, Isaac A. Anyambula, Chioma U. Benson, Folasade O. Ojumola, John A. Alawa, Innocent Benjamin, Solomon O. Iyam, Chidiebere U. Ogar, Mmefone A. Ojong, Rejoice Ojong, Ejike R. Okafor, Hitler Louis
Format: Article
Language:English
Published: Elsevier 2024-06-01
Series:Chemical Physics Impact
Subjects:
Cholera
vibrio cholerae
PCS
DFT
Solvation dynamic simulations
Molecular docking
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423002773

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http://www.sciencedirect.com/science/article/pii/S2667022423002773

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