Title

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

Authors

Affiliation

¹Department of Pharmaceutical Chemistry, QIS college of  Pharmacy; JNTUK, Kakinada- 533003; ²Department of pharmaceutical chemistry, Nirmala college of  Pharmacy ,Mangalagiri; ³Department of Pharmaceutical Chemistry, University college of Pharmaceutical Sciences, Andhra University, Visakhapatanam

Email

chennuprasad12@gmail.com ;    *Corresponding author

Article Type

Hypothesis

Date

Received November 15, 2015; Revised December 17, 2015; Accepted December 17, 2015; Published December 31, 2015

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

Keywords

Glucosamine-6-phosphate synthase, 1,5 Benzothiazepine, antifungal, antimicrobial, docking, binding energy

Citation

Chennu et al.  Bioinformation 11(12): 525-528 (2015)
 

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.