Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach

Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach

Using computational approaches, the potential efficacy and specificity of 1,3,4 trisubstituted pyrazole derivatives as MtInhA inhibitors which will aid in rational drug design for tubercular therapy were forecasted. QSARINS software was used to investigate the ability of compound to inhibit MtInhA....

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Bibliographic Details
Main Authors: Neha M. Mhetre, Aniket L. Bhatambrekar, D. Priya, Venkatesan Saravanan, Muthukumaradoss Kathiravan, Krishna S. Shevate, Kalirajan Rajagopal, Kalyani D. Asgaonkar, Trupti S. Chitre
Format: Article
Language:English
Published: Elsevier 2024-12-01
Series:Chemical Physics Impact
Subjects:
Anti-TB
MtInhA
QSARINS
Molecular Docking
MM-GBSA Approaches
MD Simulations
Online Access:http://www.sciencedirect.com/science/article/pii/S266702242400313X
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