Molecular Docking for Active Compounds of Scurrula Atropurpurea as Anti-inflammatory Candidate in Endometriosis
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Abstract
INTRODUCTION: to inhibit the development of inflammation in endometriosis. AIM: way. MATERIAL AND METHODS: 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: 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.
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- Endometriosis 2009
- Involvement of the nuclear factor-κB pathway in the pathogenesis of endometriosis 2010
- Location, color, size, depth, and volume may predict endometriosis in lesions resected at surgery 2002
- Endometriosis. 2012
Cited by (3)
- Modular Characteristics and Mechanism of Action of Herbs for Endometriosis Treatment in Chinese Medicine: A Data Mining and Network Pharmacology–Based Identification 2020
- <scp>Lnc‐RNA LINC01279</scp> induces endometriosis via targeting of <scp><i>HOXA10</i></scp> 2021
- Introductory Chapter: Endometriosis - Recent Advances, New Perspectives and Treatments 2022
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