Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT

ABSTRACT - Internet Electron. J. Mol. Des. December 2004, Volume 3, Number 12, 771-780

QSAR Study on Some Antirhino/Enteroviral Vinylacetylene Benzimidazoles Shovanlal Gayen, Bikash Debnath, and Tarun Jha Internet Electron. J. Mol. Des. 2004, 3, 771-780

Free: Download the paper in PDF format

Return to Table of Contents

Get Acrobat Reader to view and print the paper

Abstract:
A Quantitative Structure-Activity Relationship (QSAR) study on some vinylacetylene benzimidazoles was performed using topological indices and physicochemical parameters to identify and distinguish the pharmacophoric atoms as well as physicochemical properties for their antiviral activity and cellular toxicity tested against human rhinovirus-14 (HRV-14). Correlation analysis and Multiple Linear Regression (MLR) analysis have been carried out to derive best QSAR models giving important information at atomic/submolecular level. The present communication shows that the fragment/atoms responsible for the antiviral activity and cellular toxicity of vinylacetylene benzimidazoles are not the same. The substitution pattern at benzimidazole moiety is important for both antiviral activity and cellular toxicity of this type of compounds. By introducing hydrophilic substituents at p-position and electronegative substituents at o-position of the phenyl ring A it may be possible to increase the selectivity of higher antiviral potency and lower cellular toxicity of vinylacetylene benzimidazoles. Electrotopological State Atom (ETSA) index is a valuable tool in exploring the pharmacophoric atoms.

Free: Download the paper in PDF format

Return to Table of Contents

Get Acrobat Reader to view and print the paper