Effect of "magic chlorine" in drug discovery: an in silico approach.

ABSTRACT: The chlorine atom plays a vital role in drug design, yet the benefits of chlorine in 250 FDA-approved chlorine-containing drugs have not been studied properly. To see the "magic chloro" effect, computational studies have been carried out for 35 inhibitors, which are numbered as 12 complexes with (parent (-H), one chlorine, or two chlorine) substituents. The physicochemical properties are studied by conceptual density functional theory (CDFT). The pharmacokinetics, toxicity and metabolic properties of the studied inhibitors are estimated using chemoinformatics tools. SwissTargetPrediction is used to predict the multitarget activities of the studied inhibitors. Four FDA-approved drugs, diazepam, chloroquine, chloramphenicol, and bendamustine, are referenced to validate the studies. A higher

SUBMITTER: Joshi S 

PROVIDER: S-EPMC10687521 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature