Corrigendum: Molecular Docking as a Therapeutic Approach for Targeting Cancer Stem Cell Metabolic Processes

Arjmand, Babak; Hamidpour, Shayesteh Kokabi; Alavi-Moghadam, Sepideh; Yavari, Hanieh; Shahbazbadr, Ainaz; Rezaei‐Tavirani, Mostafa; Gilany, Kambiz; Larijani, Bagher

doi:10.3389/fphar.2022.892656

Cited by 2 publications

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“…Thirdly, molecular docking was also used to simulate the binding of the active component of the monomer with the XOD 16 . According to the principle of molecular docking, molecules are sequentially linked to the active site of the target molecule, 17 followed by successive optimisation of the conformations and positions of the receptor molecules to enable the binding of the small molecule ligand to the target molecule in an optimal conformation 18–20 …”

Section: Introductionmentioning

confidence: 99%

“…15 Thirdly, molecular docking was also used to simulate the binding of the active component of the monomer with the XOD. 16 According to the principle of molecular docking, molecules are sequentially linked to the active site of the target molecule, 17 followed by successive optimisation of the conformations and positions of the receptor molecules to enable the binding of the small molecule ligand to the target molecule in an optimal conformation. [18][19][20] By combining ultrafiltration-mass spectrometry (UF-MS), enzymatic reaction kinetics and computer virtual screening, and integrating the screening of active components of crude extracts, the mechanism of action of active monomer components, and the molecular level interaction of protease, the results of molecular butt virtual experiment were consistent with those of UF and enzymatic biological activity experiments.…”

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confidence: 99%

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In‐depth analysis of the xanthine oxidase inhibitors of Cicer arietinum L.‐based receptor–ligand affinity coupled with complex chromatography

Hou

Niu

Liu

et al. 2023

Phytochemical Analysis

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IntroductionCicer arietinum L. is the choice of health food for people with diabetes, hypertension, and hyperlipidemia. As an essential source of high‐nutrition legumes, it is also an important source of dietary isoflavones.ObjectivesIn order to improve the preparation efficiency of natural plants, a rapid biological activity screening and preparation of xanthine oxidase inhibitors from C. arietinum L. was established.MethodsXanthine oxidase (XOD) inhibitors were rapidly screened using ultrafiltration liquid chromatography–mass spectrometry (UF‐LC–MS) based on receptor–ligand affinity. The change in XOD activity was evaluated by enzymatic reaction kinetics measurement. The potential bioactive compounds were verified through molecular docking. In addition, the biological activity of ligands screened was separated and purified by complex chromatography. The structures of the compounds were identified by nuclear magnetic resonance spectroscopy.ResultsThree active ingredients, namely daidzin, daidzein, calycosin with XOD binding affinities were identified and isolated from the raw plant materials via semi‐preparative high‐performance liquid chromatography (HPLC), 0–60 min, 5–50% B and countercurrent chromatography (CCC) (ethyl acetate/acetic acid/water [5:0.8:10, v/v/v]).ConclusionThis study will help to elucidate the mechanisms of action of natural plants of interest at the molecular level and could also provide more opportunities for the discovery and development of new nutritional value from other natural resources.

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Section: Introductionmentioning

confidence: 99%