Acta Informatica Medica 2018-Dec
Molecular Docking for Active Compounds of Scurrula Atropurpurea as Anti-inflammatory Candidate in Endometriosis.
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Abstract
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.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.