An integrated theoretical study on natural alkaloids as SARS-CoV-2 main protease inhibitors: a step toward discovery of potential drug candidates with anti-COVID-19 activity.

: in the twenty-first century, the emergence of COVID-19 as a highly transmissible pandemic disease caused by SARS-CoV-2 posed a significant threat to humanity. : the disease spreads through small respiratory droplets, necessitating the use of various compounds for treatment, with alkaloids being recognized as particularly crucial owing to their diverse pharmaceutical properties. : in this study, a dataset comprising 100 natural alkaloids obtained from the literature was transformed into 2D chemical structures using Chem Draw 19.