In silico screening and molecular dynamics analysis of natural DHPS enzyme inhibitors targeting Acinetobacter baumannii.

ABSTRACT: Over time, antimicrobial agents are losing their credibility in curbing infections due to the development of resistant pathogen strains. The resistant strains have proven to invade living beings and cause various diseases, leading to deaths at an alarming rate. Acinetobacter baumannii is one such pathogen, and to target it through enzyme inhibition, Dihydropteroate synthase enzyme's active site is virtually screened for antimicrobial agents against in-house libraries of natural molecules from medicinally important plants and Agaricus spp. fungus. Two ligands (MSID_000725 and CID_291096) are found to be suitable candidate inhibitors after various screening through Lipinski's based drug-like parameters, pharmacokinetic parameters, toxicity parameters and structural parameters which comprised

SUBMITTER: Bhati SK 

PROVIDER: S-EPMC11883060 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature