title: 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.
authors.affiliation: Department of Pharmaceutical Chemistry, QIS college of Pharmacy; JNTUK, Kakinada- 533003.
authors.forename: Maruthi Malya Prasada Rao
authors.initials: MM
authors.lastname: Chennu
authors.affiliation: Department of pharmaceutical chemistry, Nirmala college of Pharmacy ,Mangalagiri.
authors.forename: Rahaman Shaik
authors.initials: RS
authors.lastname: Abdul
authors.affiliation: Department of Pharmaceutical Chemistry, University college of Pharmaceutical Sciences, Andhra University, Visakhapatanam.
authors.forename: Rajendra Prasad
authors.initials: RP
authors.lastname: Yejella
keywords: 1,5 Benzothiazepine; Glucosamine-6-phosphate synthase; antifungal; antimicrobial; binding energy; docking