Polypharmacological assessment of Amoxicillin and its analogues against the bacterial DNA gyrase B using molecular docking, DFT and molecular dynamics simulation

Polypharmacological assessment of Amoxicillin and its analogues against the bacterial DNA gyrase B using molecular docking, DFT and molecular dynamics simulation

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There has been an increase in the emergence and spread of drug-resistant pathogens, leading to a steep incline in the cases of antimicrobial resistance. Due to this, there is an imperative need for the development and identification of new antimicrobials to combat this menace of antimicrobial resist...

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Bibliographic Details
Main Authors: Miah Roney, Gagandeep Singh, Amit Dubey, Hemant Soni, Smriti Tandon, Cheemlapati Venkata Narasimhaji, Aisha Tufail, Moyeenul Huq Akm, Mohd Fadhlizil Fasihi Mohd Aluwi
Format: Article
Language:English
Published: Elsevier 2023-12-01
Series:Aspects of Molecular Medicine
Subjects:
Anti-bacterial
DNA gyrase
Amoxicillin
Docking
DFT
Molecular dynamics simulation
Online Access:http://www.sciencedirect.com/science/article/pii/S2949688823000242

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