Arq Ajīb - a wonder Unani formulation for inhibiting SARS-CoV-2 spike glycoprotein and main protease - an in silico approach.

Ahmed, N Zaheer; John Davis, G Dicky; Khan, Asim Ali; Prabhakar, Lavanya; Ram Paratap, Meena; Afnaan, Zeba; Devi Sri, Meera; Anwar, Noman

OBJECTIVES The current pandemic caused by Severe Acute Respiratory Syndrome Corona-Virus 2 (SARS-CoV-2) has become a global health menace with significant morbidity and mortality besides huge socioeconomic implications. Despite the approval of few vaccines for the prevention of the disease, the discovery of safe and effective countermeasures especially from natural sources is of paramount importance, as the number of cases continues escalating. Arq Ajīb has long been used for various diseases and its ingredients have been reported for antiviral, antimicrobial, antipyretic, anti-inflammatory, antioxidant activities. The present study investigates the inhibitory effect of phytocompound of Arq Ajīb on potential drug targets of SARS-CoV-2. METHODS The structures of phytocompounds present in Arq Ajīb were retrieved from PubChem database and some were illustrated using Marvin Sketch. SARS-CoV-2 S glycoprotein (PDB ID: 6LZG) and 3CLpro (PDB ID: 7BQY) were selected as the target protein. Dock Prep module in UCSF Chimera software was used for receptor structure processing. AutoDock Vina was used to calculate the binding affinities between the protein and ligands and to predict most promising compounds with best scores. RESULTS Molecular docking results predicted that the phytocompounds of Arq Ajīb had good binding affinity and interaction with S glycoprotein and 3CLpro. Quercetin and Isorhoifolin from Mentha arvensis were identified as promising candidates with the potential to interact with 3CLpro and spike glycoprotein and inhibit the viral replication and its entry into the host. CONCLUSIONS Arq Ajīb may prove valuable for developing novel therapeutic candidate for COVID-19; however, it has to be substantiated further with in-vitro and in-vivo studies.