Molecular Docking and In Vitro Study Revealed the Inhibition Mechanism of Cutinase of Fusarium oxsyporum f.sp lycopersici by Natural Compounds of Local Turmeric in Indonesia

Abstract

Fusarium oxysporum f.sp. lycopersici (FOL) is a significant threat to tomato plants with its cutinase enzyme playing a critical role in the penetration into plant root tissue. Addressing this issue requires the gathering of essential data. Molecular docking was used to see the interaction between ligand and cutinase structure, whereas the in vitro evaluation used the rhodamine B medium to see fluorescence light expression as an indicator of cutinase activity. The results of both methods revealed turmeric’s ability can disturb cutinase enzyme and its activity. Molecular docking revealed the type and value of binding interactions between turmeric’s natural components and the cutinase enzyme. This virtual simulation attempted to hypothesize that the ligands from turmeric could obstruct the active site of the cutinase structure in order to degrade the plant cutin polymer. The selected turmeric molecules were bisdemethoxycurcumin, calebin A, curcumin, and demethoxycurcumin, which had shown the ability to bind to the active site of cutinase, namely serine (Ser-142). After docking, these four compounds showed the lowest scores (negative), which indicated an efficient binding of the active site. Experiments were continued in the petri dishes and suggested that turmeric extract successfully expressed the fade of fluorescence light expression.