In silico molecular docking study and in vitro evaluation of antioxidant activity in Kacip Fatimah

Abstract

In modern drug and supplement design, molecular docking is employed to comprehend molecular interaction. Nevertheless, there is currently scarce literature available on Kacip Fatimah regarding the molecular docking analysis of its secondary metabolites for antioxidant activity. To identify molecules that effectively bind to antioxidant enzymes, docking with scoring function can be employed. Consequently, this study seeks to identify potential bioactive compound(s) responsible for antioxidant properties through in silico molecular docking and validated through in vitro antioxidant activity. To fulfil the objective, the study involved characterizing the binding interactions between the ligands of secondary metabolites in Kacip Fatimah and enzymatic antioxidants. Using catalase (CAT) as the target receptor and secondary metabolites as ligands, the interaction aimed to identify the optimal binding scoring of secondary metabolites. The findings indicate that myricetin, a flavonoid, displayed the most significant binding energy during molecular docking with 2CAG catalase, establishing it as the most potent antioxidant compound in Kacip Fatimah. Among all the docked secondary metabolites, flavonoids demonstrated superior antioxidant activity, as they produced the lowest energy interaction in the scoring function. The in silico findings were further substantiated by in vitro antioxidant assessments, confirming significant antioxidant activity through DPPH scavenging and protective effects on HepG2 cells. In summary, the in silico and in vitro study indicated that Kacip Fatimah’s secondary metabolites show potential as effective antioxidant agents.