Rational design of inhibitors against LpxA protein of Acinetobacter baumannii using a virtual screening method
نویسندگان
چکیده
Acinetobacter baumannii is a highly antimicrobial resistant nosocomial pathogen. Resistance to currently used antibiotics has limited effective drugs against this bacterium. This study aimed propose rational inhibitor design the LpxA protein of A. using virtual screening method based on similar structure ligands. In study, we targeted protein, which involved in early stage LPS biosynthesis. next step, Peptide920 and 1,2- Ethanediol as templates find compounds Drugbank Zinc15 webservers, respectively. Subsequently, molecular dynamics (MD) simulations were carried out for two complexes ZINC895081 Macrolactam-1 represented highest binding affinity best conformation. Finally, ADMET properties, water solubility drug-likeness desired evaluated SwissADME DruLiTo softwares. According considered criteria, suggested 5 compunds including Ilomastat, Macrolactam-1, Macrolactam-2, Macimorelin, Oglufanide. On other hand, webserver 4 ZINC895048, ZINC895081, ZINC901061 ZINC1531008. The result HDOCK server Molegro docker (MVD) showed that (Citrate) had docking score. addition, MD ligands have stable protein. Lipinski's rule, these are non-carcinogenic, non-toxic promising inhibitors baumannii. It seems valuable Further vitro vivo experiments needed confirm capabilities proposed
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ژورنال
عنوان ژورنال: Journal of the Indian Chemical Society
سال: 2022
ISSN: ['0019-4522', '2667-2847']
DOI: https://doi.org/10.1016/j.jics.2021.100319