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

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...

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Detalles Bibliográficos
Autores principales: Chennu, Maruthi Malya Prasada Rao, Abdul, Rahaman Shaik, Yejella, Rajendra Prasad
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4702029/
https://www.ncbi.nlm.nih.gov/pubmed/26770025
http://dx.doi.org/10.6026/97320630011525
Descripción
Sumario: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.