A COMPUTATIONAL STUDY ON CHEMICAL PROPERTIES OF COUMALIC ACID FOR ITS BIOLOGICAL USE AS ANTI-INFLUENZA DRUG

Abstract

Current study is designed to compute the molecular properties of Coumalic acid which highlights its role as an inhibitory neuraminidase, after attachment with Amino acid. This interrupts the life cycle of zoonotic orthomyxo-viruses which are considered as the main cause of influenza. Computational methodology is applied to investigate Coumalic acid neuraminidase’s inhibitory activity. Molecular docking results reveal the concern molecule is a potential neuraminidase inhibitor that merges with the acid to active the site of neuraminidase. Pharmacodynamics tests like oral toxicity prediction reveal the compound belongs to class-III. Consulting with Globally Harmonized System, cytotoxicity, cardiac toxicity and the stress response become inactive as Coumalic acid enters in to blood brain barrier also suitable and plays a vital role as a cyclooxygenase-II inhibitor, which means Coumalic acid minimizes the effects of inflammation in humans. Computational quantum mechanical modeling is applied to calculate the molecular softness, molecular hardness, electrophilic index ionization energy, electronic properties, chemical potential, electronegativity and electron affinity which are tabulated.