Secondary metabolites isolated from Cryptocarya was known to have various activity especially their cytotoxicity in P388 cell. There were two species of Cryptocarya studied in this research that were Cryptocarya konishii and Cryptocarya lucida. In both species, 8 isolate compounds had bioactivity as anticancer in P388 cells. This study aimed to know the binding affinity and ADMET properties of each isolated compound through P-glycoprotein substrate since this protein was reported to be responsible for the inhibition of P388 cells. Molecular docking was performed using AutoDock4 and AutoDockTools software to know the binding energy and interaction of isolate compounds against the P-glycoprotein substrate. ADMET properties calculation was done using the pkCSM web server for all compounds. Molecular docking results showed that Kurzichalcolactone B (7) isolated from C. lucida had the lowest binding energy. It resulted in the highest total intermolecular energy from the contribution of van der Waals and hydrogen bond energy. The lowest binding energy is indicating the stable interaction of ligand and substrate. Calculation of ADMET properties resulted that some of the isolate compounds fulfilling the minimum standard parameters in ADMET properties.
The study aims to identify the most responsible compound for the antiinflammation activity from Mitragyna speciosa leaves. Seventeen compounds previously reported to have been isolated from the leave were virtually screened against human 5-lipoxygenase protein and analyzed according to their binding energies. The native ligand used was arachidonic acid, and mitragynine was found to be the strongest binding compound (Pubchem ID: 3034396). In addition, ADMET profiling shows that mitragynine was not violating Lipinski’s rule of five and was not toxic.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.