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Molecular Docking Based Screening of G6PS with 1, 5 Benzothiazepine Derivates for a Potential Inhibitor

Overview
Journal Bioinformation
Specialty Biology
Date 2016 Jan 16
PMID 26770025
Citations 2
Authors
Maruthi Malya Prasada Rao Chennu
Rahaman Shaik Abdul
Rajendra Prasad Yejella
Affiliations
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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.

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