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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Autores principales: Chennu, Maruthi Malya Prasada Rao, Abdul, Rahaman Shaik, Yejella, Rajendra Prasad
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2015
Materias:
Hypothesis
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
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author Chennu, Maruthi Malya Prasada Rao
Abdul, Rahaman Shaik
Yejella, Rajendra Prasad
author_facet Chennu, Maruthi Malya Prasada Rao
Abdul, Rahaman Shaik
Yejella, Rajendra Prasad
author_sort Chennu, Maruthi Malya Prasada Rao
collection PubMed
description 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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spelling pubmed-47020292016-01-14 Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor Chennu, Maruthi Malya Prasada Rao Abdul, Rahaman Shaik Yejella, Rajendra Prasad Bioinformation Hypothesis 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. Biomedical Informatics 2015-12-31 /pmc/articles/PMC4702029/ /pubmed/26770025 http://dx.doi.org/10.6026/97320630011525 Text en © 2015 Biomedical Informatics 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.
spellingShingle Hypothesis
Chennu, Maruthi Malya Prasada Rao
Abdul, Rahaman Shaik
Yejella, Rajendra Prasad
Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor
title Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor
title_full Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor
title_fullStr Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor
title_full_unstemmed Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor
title_short Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor
title_sort molecular docking based screening of g6ps with 1, 5 benzothiazepine derivates for a potential inhibitor
topic Hypothesis
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4702029/
https://www.ncbi.nlm.nih.gov/pubmed/26770025
http://dx.doi.org/10.6026/97320630011525
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AT yejellarajendraprasad moleculardockingbasedscreeningofg6pswith15benzothiazepinederivatesforapotentialinhibitor

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