Sesquiterpene coumarins of Asafoetida mask the functional site of pathogenic proteins of SARS-CoV-2 to combat COVID-19 disease

The rapid unexpected spread of the symptoms of novel SARS coronavirus (SARS-CoV-2) sets an alarm for developing drugs to cure COVID-19 . Targeting the mechanism of virus infection through the host cell recognition was considered a key factor in drug development. In the present study, a traditional spice, asafoetida was used, where an initial selection of compounds on PASS analysis revealed that the sesquiterpene coumarins of asafoetida; namely, foetidin, umbelliferone, gummosin, conferol, assafoetidnol A, and galbanic acid showed an extensive probability of drug to be active. ADMET experiment showed a desirable physicochemical potency of coumarins, and it is considered safe for human consumption. Autodock analysis demonstrated the binding relationship of selected drugs with the infectious proteins of SARS-CoV-2 , where the selected compounds showed a stable dock score and increased binding interaction. Galbanic acid exhibited a potential non-covalent interaction with proteins such as ACE2 receptor, papain protease, and RNA polymerase. Assafoetidnol A occupies the receptor-binding site of spike glycoprotein and the catalytic site of papain protease to block viral attachment and multiplication, respectively. Conferol, foetidin, and umbelliferone also displayed a stable interaction with the target proteins. The result of the docking parameters was further compared with the reference standard, hydroxychloroquine to understand the potency of the selected compounds. In conclusion, the coumarins of asafoetida might selectively interact and modify the pathogenic polypeptides of SARS-CoV-2 to inhibit the contagious disease mechanism of COVID-19 .