In silico Molecular Docking Analysis Targeting SARS-CoV-۲ Spike Protein and Human ACE۲ Receptor with Herbal Anti-cancer components and chloroquine

Nowadays, molecular docking analysis is usually used to comprehend and predict the interaction between a target protein from a microbe and a drug molecule in modern drug discovery. The entry and replication of pathogens in host cells can be inhibited by drugs identified in this way. The world is suffering from a deadly and highly contagious disease called COVID-۱۹. Due to the results of available vaccines against the SARS-CoV-۲ virus, the need for effective drugs in recovery for patients is felt more than ever. Since ancient times, herbal medicines are often used as natural cures for treating different infectious diseases. The spike protein (S) of the SARS-CoV-۲ and ACE۲ receptor Has a crucial role in this virus's attachment and pathogenesis. Recent studies have examined anti-cancer drugs' effect on the recovery of COVID-۱۹ patients and have had promising results. Thus, this research focused on searching helpful ligands for S protein and ACE۲ receptor between active constituents existing in anti-cancer herbs that could serve as effective treatments for COVID-۱۹. First, we examined the properties of ۱۰ herbal anti-cancer compounds and the common drug COVID ۱۹, chloroquine, and in a table, we compared the results of their docking analysis with Spike viral protein and ACE۲ receptor. In docking analysis, compound “G” (epigallocatechin gallate (eGCG)) was found to have the highest binding affinity with the ACE۲ and SARS-CoV-۲ Spike Protein, followed by compounds “B” (Curcumin), “A”(Tanshinone IIA), and “E” (Chrysophanol). Finally, by examining the above compounds, we concluded that the binding power of these compounds with Spike protein and ACE۲ is higher than that of chloroquine, which, of course, needs further investigation by experts. This report can help to develop a novel ethno-drug formulation for preventing or treating the COVID-۱۹.

کلیدواژه ها:

SARS-CoV-۲ ، COVID-۱۹ ، Spike protein ، ACE۲ ، molecular docking ، in-silico ، chloroquine ، herbal medicine ، Anti-cancer