Docking study for assessment of wound healing potential of isosakuratenin isolated from Chromolaena odorata: An In-silico approach

Abstract

Wound healing is a complex and well-orchestrated biological process in all multicellular organisms in which normal wound healing consists of four major phases that are haemostasis, inflammation, proliferations and reepithelization. Abnormal wound healing is always associated with inefficient or miscarried transition during inflammation to proliferation phase. Wound healing potential of various natural extracts have been studied progressively in recent years. In this present study, isosakuratenin, a phytoconstituent previously reported to be isolated from the extracts of Chromolaena odorata are aimed at targeting essential proteins involved in wound healing process. Matrix Metalloproteinases (MMP) is a protein essential in wound healing. Therefore, the present study is aimed to evaluate the inhibitory effect of isosakuratenin on MMP as a potential therapeutic target for wound therapy. Isosakuratenin from Chromolaena odorata were studied based on their ability to interact with the targeted protein via molecular docking approach. Isosakuratenin showed binding affinity to four different classes of MMPs. The binding energy of these MMPs with isosakuratenin are -7.7 kcal/mol (MMP2), -6.8 kcal/mol (MMP3), -9.0 kcal/mol (MMP8) and -9.7 kcal/mol (MMP12). Isosakuratenin forms stronger interaction with MMP12 in which it forms two bonding at the active site of the protein and shows the most stable dock conformation. This results suggested that, among these four MMPs, isosakuratenin are best interacted with MMP12 and hence, could be used to visualized the potential of isosakuratenin as MMP12 inhibitor during wound healing process. This recent work provides meaningful insights in regards to the molecular structure interaction and requirement of the phytoconstituents from Chromolaena odorata for subsequent pharmaceutical formulation in catering the wound healing products demand.