QSAR and Molecular Modeling Studies on a Series of Inflenza Neuraminidase Inhibitors with Cyclohexene Scaffold

International Journal of Research and Scientific Innovation (IJRSI) | Volume V, Issue I, January 2018 | ISSN 2321–2705

QSAR and Molecular Modeling Studies on a Series of Inflenza Neuraminidase Inhibitors with Cyclohexene Scaffold

Neelu Singh

Department of Applied Sciences, Sagar Institute of Research and Technology-Excellence, Bhopal-462041, India

Abstract- QSAR (Quantitative structure-activity relationship) and molecular modeling studies have been performed on a series of influenza neuraminidase (NA) inhibitors with cyclohexene scaffold. The QSAR model shows that the activity of compounds would be a function of their molecular size, but very large molecule may create steric problem. The drug-receptor interaction might involve dispersion interaction. Using the QSAR model some new compounds with cyclohexene scaffold actind as NA inhibitors have been predicted. Except a few compounds, all other predicted compounds have as good docking scores as the well known NA inhibitor, Zanamivir. The most active compound among the predicted ones is shown to have almost same number of hydrogen bonding with the enzyme as the Zanamivir.

Keywords- Neuraminidase inhibitors, cyclohexene analogues, Quantitative structure-activity relationship, Docking studies

I. INTRODUCTION

The viral or influenza neuraminidase (NA) is a member of family of neuraminidases which are glycoside hydrolase enzymes (EC 3.2.1.18) that cleave the glycosidic linkages of neuraminic acids. The viral neuraminidase is frequently used as an antigenic determinant found on the surface of the influenza virus. Nine subtypes of influenza neuraminidase are known, many occur only in various species of duck and chicken. Subtypes N1 and N2 have been positively linked to epidemics in man, and strains with N3 or N7 subtype have been identified in number of isolated deaths.

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