Ab initio and DFT investigation of C4 & C7 position of sialidase antiviral inhibitor

Krishnan Chandrasekaran

Abstract

DANA is the first sialidase antiviral inhibitor and its C4 position plays a vital role in inhibiting the neuraminidase virus. However, C7 position remains free with involving in any receptor interaction. Hence, various substitutes were introduced at the key functional site of DANA to design new sialidase inhibitor. The investigation reveals that at the C4 position amino, guandino and thiol group improves the binding affinity. Especially guandino at the C4 position enormously increases the binding affinity and acts as promising candidate for neuraminidase antiviral inhibitor. Meanwhile the investigation at C7 position discloses that the substituents such as amino, methoxy and methyl group increases the binding affinity and could act as potential antiviral neuraminidase inhibitor