In Silico Docking Studies on Fucoidans Derived from brown Seaweed Stoechospermum marginatum (C.Agardh) Kuitzing as Dengue Virus NS2B/NS3 Protease Inhibitors

Saravanan Muniappan, Arul Balasubramanian, Kothai Ramalingam 1

8th WCPSDM.2021. APR.Published Online 18 APR 2021

Abstract : Dengue fever is becoming a serious health threat to the humankind treatment against the increasing problems around the world and the existence of resistant mutated dengue virus. In this study In silico approach was utilized for the designing effective anti-dengue drug with more effectiveness. Docking of fucoidans derived from brown seaweed Stoechospermum marginatum and its five derivatives were studied for the Antidengue activity and its interaction with the active-site of DENV protein NS2B/NS3 protease was done to find the biochemical information. Interactions of Six derivatives of the fucoidans were designed, docked with the NS2B/NS3 protease DENV were analyzed. On the basis of this interaction analysis, IC50 value and ADME. Amino and over sulfated fucoidans derivatives were recognized as ‘lead compound’ among the six fucoidan derivatives. In-silico docking studied revealed that, only amino and phosphorylated fucoidans had better ligand binding affinity of −10.0kcal/mol and−9.2kcal/mol, respectively. All ligands tested except acetyl fucoidan showed higher affinity to the NS2B/NS3 protein. The results allowed us to identify promising antidengueviral fucoidans as well as their possible mechanisms of action. On the basis of activity and high binding interactions these compounds can be suggrecommended for clinical testing and synthesis as a future prospective.