Potential of Gossypetin Compounds and Organic Acids of Rosella Kombucha Tea as Immunomodulators in Malaria Cases: In Silico Study

Abstract

Malaria is an infectious disease caused by Plasmodium. Cases of resistance to Artemisin-based Combination Therapy (ACT) have been found. Therefore, complementary therapy is needed. The content of flavonoids (gossypetin) and organic acids (acetic acid, gluconic acid, and lactic acid) in Rosella Kombucha tea may be used as complementary therapy for the treatment of malaria. The In Silico study used gossypetin, acetic acid, gluconic acid, and lactic acid as ligands. While the target protein is the crystal structure of the enzyme TCR - MHC II Complex. Applications used for docking insilico are AutodockTools 1.5.6, Autodock 4.2 and Discovery Studio Visualizer. The results showed that gossypetin and organic acids had the potential to increase the activity of immunocompetent cells because these compounds were able to bind to the TCR – MHC II complex receptor. Gossypetin is more potent than organic acid compounds. gossypetin has Free Energy Binding (∆Gbinding) value (-2.26 kcal/mol), inhibition constant value (22.21 nM) and RMSD value < 5 (2.58). Meanwhile, the most potent organic acid was lactic acid with a value of Free Energy Binding (∆Gbinding) (-1.76 kcal/mol), an inhibition constant value (51.69 nM) and an RMSD value < 5 (4.1).