Suman Bala and Sunil Kamboj and Vipin Saini
Quantitative Structure Activity Relationship and Insilco Docking of Substituted 1,3,4Oxadiazole Derivatives as Potential Glucosamine6Phosphate Synthase Inhibitors
206 - 210
2016
10
4
International Journal of Pharmacological and Pharmaceutical Sciences
https://publications.waset.org/pdf/10004284
https://publications.waset.org/vol/112
World Academy of Science, Engineering and Technology
Quantitative Structure Activity Relationship (QSAR) analysis has been developed to relate antifungal activity of novel substituted 1,3,4oxadiazole 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 glucosamine6phosphate 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.
Open Science Index 112, 2016