Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor.

ABSTRACT: Glucosamine-6-phosphate synthase (G6PS) (EC 2.6.1.16) is a known target for anti-bacterial and anti-fungal infections. Therefore, it is of interest to design potential inhibitors using 1, 5 benzo-thiazepine skeleton with appropriate modifications. We report the binding data for 20 derivatives of the skeleton molecule to G6PS having binding energy from -7.35 to -9.99 Kcal/mol with predicted IC50 value range of 4.11 to 47.68 nano-molar. It should be noted that this data should be further evaluated using in vitro and in vivo studies for safety, activity, efficacy and toxicity.

SUBMITTER: Chennu MM 

PROVIDER: S-EPMC4702029 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature