Molecular docking study and molecular dynamics simulation of spice metabolites against main protease enzymes and NSP3 macrodomain SARS CoV-2

COVID-19 is still a global pandemic. The transmission very fast and wide. Its prevalence continues to increase. There no specific antiviral drug for SARS CoV 2 yet. This study aims find lead compounds from derived spices that can work as multitarget CoV-2 antivirals. target of action chosen in this the main protease enzyme non-structural protein 3 (NSP3) macrodomain. Antiviral on both targets are expected be more potent. antivirus will inhibit virus replication through inhibition increase innate immunity NSP3 macrodomain inhibition. Molecular docking molecular dynamics simulation were methods study. Based results docking, it was found compound dauricine, tomentin A, daurisoline, xhantoangelol, rutin myricetin gave good affinity targets. These provide an constant below 10000 nM or 10 micromolar. Meanwhile, test, rutin, myricetin, xhantoangelol have interaction stability with So study, concluded potential antivirals act