A combined in silico and MD simulation approach to discover novel LpxC inhibitors targeting multiple drug resistant Pseudomonas aeruginosa

A combined in silico and MD simulation approach to discover novel LpxC inhibitors targeting multiple drug resistant Pseudomonas aeruginosa

Abstract Pseudomonas aeruginosa (P. aeruginosa), a member of the ESKAPE family, is the major cause of infections leading to increased morbidity and mortality due to multidrug resistance (MDR). One of the main proteins involved in the Raetz pathway is LpxC, which plays a significant role in anti-micr...

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Bibliographic Details
Main Authors: Awadh Alanazi, Sonia Younas, Muhammad Umer Khan, Hammad Saleem, Muharib Alruwaili, Abualgasim Elgaili Abdalla, Bi Bi Zainab Mazhari, Khalid Abosalif, Hasan Ejaz
Format: Article
Language:English
Published: Nature Portfolio 2025-05-01
Series:Scientific Reports
Subjects:
In silico
LpxC
MDR
Molecular docking
Toxicity
ADMET
Online Access:https://doi.org/10.1038/s41598-025-99215-1
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