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Quantitative Structure Activity Relationship and Insilco Docking of Substituted 1,3,4-Oxadiazole Derivatives as Potential Glucosamine-6-Phosphate Synthase Inhibitors

Main Authors: Suman Bala, Sunil Kamboj, Vipin Saini
Format: Article eJournal
Bahasa: eng
Terbitan: , 2016
Subjects:
1
3
4-Oxadiazole
QSAR
Multiple linear regression
Docking
Glucosamine-6-Phosphate Synthase
Online Access: https://zenodo.org/record/1124013
ctrlnum 1124013
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language eng
format Journal:Article
Journal
Journal:eJournal
author Suman Bala
Sunil Kamboj
Vipin Saini
title Quantitative Structure Activity Relationship and Insilco Docking of Substituted 1,3,4-Oxadiazole Derivatives as Potential Glucosamine-6-Phosphate Synthase Inhibitors
publishDate 2016
topic 1
3
4-Oxadiazole
QSAR
Multiple linear regression
Docking
Glucosamine-6-Phosphate Synthase
url https://zenodo.org/record/1124013
contents Quantitative Structure Activity Relationship (QSAR) analysis has been developed to relate antifungal activity of novel substituted 1,3,4-oxadiazole against Candida albicans and Aspergillus niger using computer assisted multiple regression analysis. The study has shown the better relationship between antifungal activities with respect to various descriptors established by multiple regression analysis. The analysis has shown statistically significant correlation with R2 values 0.932 and 0.782 against Candida albicans and Aspergillus niger respectively. These derivatives were further subjected to molecular docking studies to investigate the interactions between the target compounds and amino acid residues present in the active site of glucosamine-6-phosphate synthase. All the synthesized compounds have better docking score as compared to standard fluconazole. Our results could be used for the further design as well as development of optimal and potential antifungal agents.
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institution Universitas PGRI Palembang
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city KOTA PALEMBANG
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