Kuwanons, Promising inhibitors against the ACE-2, main protease of SARS-CoV-2 and falcipan-2 using molecular docking

Abstract In the present scenario, the COVID-19 has affected the nations throughout the world. Till date, neither a vaccine nor a potential medicine is available for the cure from SARS-CoV-2 infection. Main protease of SARS-CoV-2 is responsible for the replication and transcription. Further, this virus binds to the angiotensin converting enzyme-2 (ACE-2) so there is need to find molecule, to avoid the binding of novel virus to ACE-2. It is reported that the molecules binds to falcipan-2 can help in the reduction of infection due to SARS-CoV-2. Therefore, there is a need to find promising candidate against the receptors, spread COVID-19. In the present work, kuwanons are proposed to be promising candidates against the main protease of SARS-CoV-2, ACE-2 and falcipan-2. The interaction between the different kuwanons with different receptors has been studied using the binding energy. Kuwanon M was found to best inhibitor against the main protease of SARS-CoV-2 and ACE-2. Further, the drug-likeness properties of all the 16 kuwanons were studied. Kuwanon-M found to be best inhibitor against the ACE-2 and main protease of SARS-CoV-2 with binding energy of -165.349 and -149.952 kcal/mol respectively while kuwanon-G found out to promising against the falcipan-2 with a binding energy of -149.573 kcal/mol.