In silico investigation of oxindole alkaloids from Uncaria perrottetii and Uncaria lanosa f. philippinensis for COVID-19 therapy: binding site prediction and molecular docking

Proceedings of the 12th International Conference on Biomedical Engineering and Technology
2022.0

Abstract

On January 31, 2020, WHO declared the global outbreak of novel Coronavirus as a public health emergency of international concern. The biological origin of COVID-19 is caused by three primary pathophysiological conditions: immunosuppression, viral infection, and inflammation. In the Philippines, nine alkaloids with potential antiviral and anti-inflammatory effects have been isolated from two plants, Uncaria perrottetii and Uncaria lanosa f. philippinensis. The binding site of A2AR was proven to be pocket 0, which is similar to the literature. Two drug candidates showed the best result for molecular docking: mitraphylline and rauniticine-allo-oxindole A for A2AR and 3CLpro receptors. Mitraphylline candidate showed the lowest free energy scores and RMSD scores. This study is extended to other in silico tests to prove the impact of the alkaloid against COVID-19. © 2022 ACM.

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