Comprehensive In silico Investigation Validates Two Flavonoid Compounds of Derris robusta (Roxb. ex DC.) Benth. to Supplant Remdesivir as Natural Therapeutic Remedy Against a Range of Coronaviruses

Diversified Coronaviruses like MERS-CoV, SARS-CoV-1, SARS-CoV-2, etc., have badly affected human life by causing various respiratory syndromes. Natural bioactive products like flavonoids are well-known for their anti-viral property. Derris robusta (Roxb. ex DC.) Benth. is a reservoir of flavonoids, which encouraged the in silico study of the signature flavonoid compounds in it towards investigating the possible inhibitory effect of those flavonoid compounds against the viral replication of MERS-CoV, SARS-CoV-1, and SARS-CoV-2. Therefore, investigating the treatment methodology for alleviating these types of diseases is the ultimate priority for public health. In our in silico study, Flavonoids like Isosinensetin and Retusin inhibited the replication of all three viruses with greater binding affinity compared to the control drug Remdesivir in multiple instances. Physicochemical characterization of the compounds by following Lipinski’s rule of five and the ADMET study have helped recognize these compounds as a probable natural therapeutic drug against Coronaviruses. The present study exhibits the potential of alternative drug molecules as anti-viral compounds against these three types of Coronaviruses. Further in vitro and in vivo evaluation followed by clinical trials for developing and successfully implementing these two compounds as an effective inhibitory agents against Coronaviruses can be initiated.