Molecular Docking for Active Compounds of as Anti-inflammatory Candidate in Endometriosis.

INTRODUCTION

Endometriosis is still a problem for women all over the world. There are no studies that apply herbs, especially to inhibit the development of inflammation in endometriosis.

AIM

The purpose of this study was to analyze the docking of active ingredient of on NFkB-IkB complex with IKK way.

MATERIAL AND METHODS

The nine active ingredients of analyzed here were including aviculin (CID 10391477), caffeine (CID 2519), catechin (CID: 9064), epicatechin (CID: 72276), kaempferol (CID 5280863), quercetin (CID 5280343), quercitrin (CID 5280459)), rutin (CID 5280805), and theobromine (CID 5429). The sequence of study procedures included searching for amino acid sequences and active plant component structures, protein 3D structure modeling, docking and analysis of protein-ligand interaction.

RESULTS

Regarding the NFkB-IkB complex, it was found that all active ingredients can interact where the strongest interaction sequence was rutin (-314.35 kJ/mol). Regarding the interaction between IKK and NFkB-IkB, the nine active ingredients can reduce bond energy, except rutin.

CONCLUSIONS

the active ingredients of having the potential effect as anti-inflammatory is rutin so that it can be isolated and used as an alternative ingredient in inhibiting inflammation in endometriosis.