Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry and Computational Chemistry

Abstract

3D–QSAR analysis of 5–cyano–6–aryl–2–thiouracil as inhibitors of Hepatitis C viral NS5B RNA–dependent RNA polymerase

Author(s): Ramesh Sawant, Ganesh Dhikale, Sanket Hadawale and Prashant Lanke

A series of structurally similar 5–cyano–6–aryl–2–thiouracil derivatives as Hepatitis C viral NS5B RNA-dependent RNA polymerase (HCV NS5B RdRp) inhibitors have been subjected for QSAR analysis using VLife MDS 3.5 software. The compounds were divided into training and test set. Best QSAR model was selected on the basis of various statistical parameters like square correlation coefficient (r2), cross validated square correlation coefficient (q2) and sequential Fischer test (F). 3D– QSAR study reveals that electronegative and slightly less bulky substitution at sulfur atom, the bulky group on the carbonyl oxygen, reduction in electronegativity of the cyano group and introduction of bulkier group at C–6 position of the 5–cyano–6–aryl–2– thiouracil improve the inhibition of HCV NS5B RdRp.


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