In silico investigation of oxindole alkaloids from Uncaria perrottetii and Uncaria lanosa f. philippinensis for COVID-19 therapy: a ligand affinity and characterization study

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

Abstract

The biological origin of COVID-19 is linked to three 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, and their potential for COVID-19 therapy were investigated. Results showed that mitraphylline (L5) and uncarine B (L6) are two potential candidates as they exhibited the best binding energy score, lowest binding interaction energies, and lowest RMSD score. MMPBSA analysis indicated that complex binding energies of -128.295 ± 16.787 kJ/mol and -44.940 ± 10.918 for A2AR-5 and 3CL-6, suggesting that mitraphylline is a potential competitive antagonist in A2AR of caffeine, which is a known antagonist and inhibitor of the receptors, and uncarine B is a candidate inhibitor of 3CL protease. © 2022 ACM.

Knowledge Graph

Similar Paper

In silico investigation of oxindole alkaloids from Uncaria perrottetii and Uncaria lanosa f. philippinensis for COVID-19 therapy: a ligand affinity and characterization study
Proceedings of the 12th International Conference on Biomedical Engineering and Technology 2022.0
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
Can Antimalarial Phytochemicals be a Possible Cure for COVID-19? Molecular Docking Studies of Some Phytochemicals to SARS-CoV-2 3C-like Protease
Infectious Disorders - Drug Targets 2022.0
A pair of new oxindole alkaloids isolated from Uncaria macrophylla
Natural Product Research 2023.0
In Silico Study of the Active Compounds of Lindera aggregata (Sims) Kosterm as Anti-coronavirus
Current Nutrition & Food Science 2021.0
Indole alkaloids as potential candidates against COVID-19: an in silico study
Journal of Molecular Modeling 2022.0
Uncarialins A–I, Monoterpenoid Indole Alkaloids from <i>Uncaria rhynchophylla</i> as Natural Agonists of the 5-HT<sub>1A</sub> Receptor
Journal of Natural Products 2019.0
Quinoline and Quinazoline Alkaloids against COVID-19: An In Silico Multitarget Approach
Journal of Chemistry 2021.0
Uncarialines A-E, new alkaloids from Uncaria rhynchophylla and their anticoagulant activity
Natural Products and Bioprospecting 2023.0
(±)-Uncarilins A and B, Dimeric Isoechinulin-Type Alkaloids fromUncaria rhynchophylla
Journal of Natural Products 2017.0