in silico binding studies with compounds present in essential oil of Tasmannia lanceolata leaves to 3C-like protease of SARS-CoV-2
Alok Paul, Tohmina Afroze Bondhon, Sumona Afrose, Anamul Hasan, Khoshnur Jannat, Anita Paul, Rownak Jahan and Mohammed Rahmatullah
The current pandemic of COVID-19 caused by the coronavirus SARS-CoV-2 has as of December 2, 2020 resulted in 64,504,648 infected cases resulting in 1,493,082 deaths. Although at least three vaccines against the virus are on their way to get emergency approval from the United States Food and Drug Administration possibly by December 15, 2020, this may not be the final answer to the COVID-19 problem. Out of the three vaccines, two needs low temperatures for storage and the facility may not be available in the less developed countries. The less developed countries are not in a position to compete with the developed countries regarding vaccine availability for their people any time soon. Adverse effects, if any, of these vaccines are yet to be determined. The world population is now 7.8 billion. Importantly, all three vaccines need two doses to work effectively. The situation calls for the manufacture of 15.6 billion units to be given twice to far-flung people all over the world, which is not an easy task. The alternative search for more affordable and viable drugs led us to examine the binding of essential oil (EO) components of leaves of the plant Tasmannia lanceolata (Poiret) A.C. Smith (Winteraceae family) to the 3C-like protease of SARS-CoV-2, also known as the main protease or Mpro in molecular docking studies In silico and the process inhibit the protease, which plays a vital role in viral replication. Several compounds, including alloaromadendrene, cubebol, spathulenol, caryophyllene oxide and guaiol showed promising binding affinities to Mpro with binding energies at or below -6.3 kcal/mol. The compounds can be used in further studies through the synthesis of various derivatives and evaluation of their potential as possible anti-COVID-19 drugs.