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Abstracto

In-silico Study to elucidate corona Virus by plant phytoderivatives that hits as a fusion inhibitors targeting HR1 domain in spike protein which conformational Changes efficiently inhibit entry COVID-19

MOHAMMAD NADEEM KHAN

Introduction: COVID-19 could be a human beta corona virus that have potential source of severe widespread respiratory and asymptomatic multiple pathophysiological conditions and is belonging to the SARS and MERS β-corona viruses linage that have inflated mortality rates and acute potential of pandemic. The viral envelope surface spike glycoprotein (S) binding with host cell receptor angiotensin-converting enzyme 2 (ACE2) and conciliate fuse the virus particle inside the host cell membranes, promising spike protein substantially important to endocytosis and host species an involuntary orienting response.

Methods: Within the present in-silico study, two plant bioactive compounds namely ALS-1 and ALS-2 (from Alangium salvifolium) were analyzed for his or her inhibitory role on fusion peptide region or S2 HR-1 domain and efficiently block virus entry into host cell by applying the molecular simulation, docking studies. Other parameters viz. determination of molecular interaction-based binding affinity values, protein-ligand interactions, Lipinski rule of 5, functional properties and biological activities for the above compounds were also calculated by employing the acceptable bioinformatics tools.

Results: The results of docking analysis clearly showed that ALS-1 has highest binding affinity with trimeric Spike glycoprotein (-11.6 kcal/mole) and ALS-2 (-10.8 kcal/mole). Based on protein interaction analysis both phytoderivatives bind HR-1 (fusion peptide) domain. Other parametric results showed good absorption activity and not violated Lipinski score of drug-likeness.

Conclusion: Therefore studied plant derivatives may have the potential to play a big role as 2019 n-CoV fusion peptide inhibitor, revealing influential inhibitory activity against S-participated endocytosis and 2019 n-CoV viral infection, suggesting further optimizations (3-DQASR) and pharmaceutical development of both derivatives, respectively, to stop and treat novel COVID-19 infection.