Molecular Docking, ADME and Toxicity Study against COVID-19 Main Protease

What is it about?

In view of the non-availability of any secure vaccine for COVID-19 caused by SARS-CoV-2, scientists around the world have been running to develop potential inhibitors against SARS-CoV-2. The present study helps us to identify and screen best phytochemicals (chemical drugs or plant based compounds) as potent inhibitors against COVID-19. In this study, we have measured the virtual interactions of COVID-19 main protease (PDB: 6LU7) with lung cancer, bronchitis and blood thinner drugs as well as some natural plant based compounds. Best docking results have been considered on the basis of disulfiram, tideglusib and shikonin. Absorption, distribution, metabolism and excretion (ADME) and toxicity are also predicted for these compounds. From this study, we will expect these drugs to undergo validation in human clinical trials to use as promising candidates for antiviral treatment with high potential to fight against COVID-19.

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Photo by Fusion Medical Animation on Unsplash

Photo by Fusion Medical Animation on Unsplash

Why is it important?

Our future finding will be the treating of largest number of medicinal plants as a natural source of Quorum Sensing Inhibitors which will control the unfavorable interaction of these QSIs with our human body. Now a days the QSIs are used as inhibitors basically on the basis of experimental observations with trial and error method. In this regard if we employ the DFT calculations in association with other drug like parameters obtained from theoretical calculations on these QSIs, we will be able to synthesis more specific QSIs which will act as a better drug in a very short time and at low cost. This study has enlarged the scope of producing more specific and effective drugs for Quorum Sensing.