In-Silico Evaluation of Tiryaq-E-Wabai, an Unani Formulation for its Potency against SARS-CoV-2 Spike Glycoprotein and Main Protease

COVID-19 was originated in Wuhan, China, December 2019 and has been declared a pandemic disease by WHO. The number of infected cases continues unabated so far, no specific drug approved for targeted therapy. Hence, there is need discovery from traditional medicine. Tiryaq-e-Wabai well-documented formulation Unani medicine its wide use as prophylaxis during epidemics cholera, plague other earlier epidemic diseases. objective the current study to generate in-silico evidence evaluate potency against SARS-CoV-2 spike (S) glycoprotein main protease (3CLpro). structures all phytocompounds used this were retrieved PubChem database some built using Marvin Sketch. protein structure S 3CLpro PDB ID: 6LZG 7BQY respectively. AutoDock Vina predict top ranking poses with best scores. results molecular docking showed that exhibited good power 3CLpro. Among tested compounds Crocin Zafran Aloin A Sibr strong binding Molecular dynamics simulation confirmed stability glycoprotein-Crocin 3CLpro-Aloin complexes. great potential inhibit SARS-CoV-2, which have be substantiated further in-vitro in-vivo studies.
 Keywords: In-silico study, Tiryaq-e-Wabai, formulation, Crocin,