Molecular Docking for Active Compounds of Scurrula Atropurpurea 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 Scurrula atropurpurea to inhibit the development of inflammation in endometriosis.

AIM: The purpose of this study was to analyze the docking of active ingredient of Scurrula atropurpurea on NFkB-IkB complex with IKK in silico way.

MATERIAL AND METHODS: The nine active ingredients of Scurrula atropurpurea 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 Scurrula atropurpurea 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.