ACEMD: In silico binding assay of melatonin binding to SARS-CoV-2 protease

Following the effort of Diamond team to crystallize several fragments on the main protease of SARS-CoV-2 (PDB ID: 6YB7), we decided to screen FDA approved drugs for similarity with these fragments. We found out that melatonin shares common moieties with fragment x0104, which could make it a good drug candidate to fight this disease.
At Acellera we are committed to help in find new treatments for COVID19. In order to evaluate if melatonin can bind the viral protease we ran an in silico binding assay using ACEMD platform, with the adaptive sampling protocol of HTMD.
As shown in the video, we were able to see the binding event of melatonin (shown in green) to the protease of SARS-CoV-2, which looks promising, as it partially overlaps with the crystallized fragment, shown in grey.
For more info
www.acellera.com/covid19