Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses

Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses

This work presents an extensive computational investigation of the molecular structure and characteristics of molecule (E)-4-(4-(1-(2-(4-(4-nitrophenyl)thiazol-2-yl)hydrazineylidene)ethyl)phenyl)morpholine. Using Density Functional Theory (DFT) with the B3LYP functional and 6–311++G(d,p) basis set,...

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Bibliographic Details
Main Authors: Vishnu A. Adole, I.Antony Danish, J.Jebasingh Kores, J.Winfred Jebaraj, S. Janani, Suresh K. Ghotekar, Rakesh D. Amrutkar
Format: Article
Language:English
Published: Elsevier 2025-01-01
Series:Results in Chemistry
Subjects:
Computational chemistry
Spectroscopic analysis
Frontier molecular orbitals
ADME profiling
Antifungal study
Molecular docking
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715624006477
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