In-Silico Investigation on Chloroquine Derivatives: A Potential Anti-COVID-19 Main Protease

Abstract

SARS-CoV-2 (Covid 19) continues to be a great threat to lives globally as it causes illnesses such as the common cold, severe acute respiratory syndrome and spreads easily among people. In this work, thirteen molecular compounds were studied via quantum chemical calculations, molecular docking, and dynamic simulation, and ADMET (absorption, distribution, metabolism, excretion, and toxicity). The obtained descriptors (Log P, HBA, HBD, and molecular weight) showed that the studied compounds have the ability to act as a drug. Thus, it was detected that all the studied selected compounds possess a better tendency to inhibit main coronavirus protease; however, compound C1 has a higher tendency to inhibit main coronavirus protease than the other compounds, including the standard (Chloroquine). ADMET properties of compound C1 proved that the predicted ADMET level was better than the ADMET properties of the referenced drug.