Inhibition potential of the major secondary metabolites isolated from anacardium occidentale against Mpro enzyme from COVID-19 virus using molecular docking and dynamics studies

March 31, 2022 Uncategorized No Comments

The sanitary emergency installed in the world generated by the pandemic COVID-19
instigates the search for scientific strategies to mitigate the damage caused by the disease to
different sectors of society. The disease caused by the coronavirus, SARS-CoV-2, reached
216 countries/territories, where about 20 million people were reported with the infection,
and more than 740,.000 died. Given the situation, research involving the development and
validation of new antiviral molecules, especially against the SARS-CoV-2 virus, is highly
relevant. In this work, a in silico study was carried out to evaluate the inhibitory power of
phytoconstituents from Anacardium occidentale L. against Mpro enzyme from COVID-19
virus. The molecular docking simulations were performed to understand interactions
between some phytochemicals present in A. occidentale against the Mpro enzyme from
SARS-CoV-2, the amentoflavone and agathisflavone molecules showed the best affinity
energy in the value of -8.0 kcal/mol and -8.3 kcal/mol, respectively. The molecular
dynamics results indicated that the agathisflavone ligand had interactions more stable and a
highest interaction potential energy with the Mpro enzyme than the amentoflavone ligand.

View more


Leave a Reply