3D-QSAR Studies, Molecular Docking and ADME Property Prediction of 3, 4-dihydroxy Pyrrolidine Derivatives Used as A Potent Glycosidase Inhibitors Against Shiga Toxin
Abstract
Diarrhea is usually brought on by gastrointestinal infection caused by bacteria. The symptoms may range from mild abdominal discomfort to full blown dysentery, characterized by cramps, diarrhea, fever, vomiting, blood, pus, or mucus in stools. The Shiga toxin—a single 30 KDa A-subunit and 7 KDa B-subunit, binding to GB3 on target eukaryotic cells, the stx-receptor complex is internalized and locates with endosomes. In this study, four potent novel glycosidase inhibitors were discovered by integrating a set of computational approaches and experiment, i.e., 3D-QSAR, and virtual screening. Here, predicted inhibition constant IC50 for 24 derivatives of 3,4-dihydroxy pyrrolidine, already approved for clinical treatment, the best models were evaluated using 3D-QSAR PRO. The selected best for QSAR model has training set of 16 molecules and test set of eight molecules. Significant value cross-validated correlation q2 (0.8799) and the fitted correlation r2 (0.9228) revealed that this model has responsible power to predict biological affinity of new compound in interaction with glycoside. Keywords: GB3 receptor, glycosidase, 3,4-dihydroxy pyrrolidine Cite this Article Gupta R, Mishra BN, Srivastava V. 3D-QSAR Studies, Molecular Docking and ADME Property Prediction of 3,4-dihydroxy Pyrrolidine Derivatives Used as a Potent Glycosidase Inhibitors against Shiga Toxin. Research & Reviews: A Journal of Biotechnology. 2015; 5(3): 29–34p.
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