Spectroscopic, Solvent Effect, Molecular Docking and Molecular Dynamics Investigations on Phytocompounds from Elettaria cardamomum against Covid-19

Abstract

To date, the globe has seen the many manifestations of Coronavirus. Outbreaks of various mutant strains of Coronavirus have been a severe threat to people, health, and medical sectors since its inception; this zoonotic virus has a fatality rate of about 50 lakhs with positive reports ranging from 24.5 cores to 24.5 cores. Recent advances in biomedical engineering and computational technology have provided us with a toolset of previously unimaginable possibilities for allowing transdisciplinary breakthroughs and highly rapid discoveries. Although approved vaccinations and treatments are extensively used to battle this dangerous virus, several additional medications are still required to cure or treat the various strains of Covid 19. Medicinal plants are high in anti-oxidants, anti-inflammatory properties, and anti-viral properties, among other things. The bioactive components from traditional medicinal plants and shrubs are treated to SARS-CoV variants such as Angiotensin-converting enzyme 2 (ACE2), Main protease (Mpro), Papain-like protease (PLpro), and Spike protein in this computational study. Furthermore, the lead complexes had higher docking values and better interactions with the target receptor's SARS-CoV binding sites. Throughout the simulation duration of roughly 50 ns, the lead complexes demonstrated greater affinity and stability. All of the Phytocompounds' pharmacological features were observed, including Human Oral Absorption, Molecular Weight, Blood-Brain Barrier, Hydrogen Bond Donor and Acceptor, and so on. Finally, the researchers found that the Docking and Dynamics analyses of the target receptors with the lead phytocompound from Elettaria cardamomum revealed possible inhibitory effects.