INVESTIGATION OF SOLVATION DYNAMICS AND HYDRATION PATTERN OF SIALIC ACID BY AB INITIO AND DFT METHODAbstract
Sialic acid is the active site of neuraminidase virus and it proliferates the infection in the human body by cleaving it from the neuraminidase viral protein. The buried water molecule influences the binding between the ligand and the receptor. Hence, solvation dynamics and hydration pattern of sialic acid needs to be investigated to design the antiviral inhibitor. Cluster continuum solvation analysis reveals that the hydrated structures of sialyate ion are progressive increases as a function of water molecules by explicit solvation method, and this pattern attests the presence of buried water molecules in the hexa hydrated structure. Thus, it confirms the presence of trapped water molecules near the functional site of sialic acid. Hence, it can be considered as a promising candidate for the design of a sialidase antiviral drug.
Department of Chemistry, Sri Krishna College of Engineering and Technology, Coimbatore, Tamil Nadu, India.
15 May 2019
10 December 2019
21 February 2020
01 May 2020