Docking is not enough: 17-trifluoromethylphenyl trinor PGF2α is only a very weak ligand of neurokinin-1 receptor

IF 2.8 4区医学 Q2 PATHOLOGY

Experimental and molecular pathology Pub Date : 2023-02-01 DOI:10.1016/j.yexmp.2022.104849

Joanna Matalińska, Piotr F.J. Lipiński

引用次数: 0

Abstract

17-trifluoromethylphenyl trinor prostaglandin F_2α (17-CF₃PTPGF_2α) was reported recently to exhibit in vitro and in vivo anticancer activity. Based solely on the results of in silico molecular docking, it was claimed that this compound is NK1 receptor (NK1R) antagonist and that its activity is through this receptor. In this contribution we show that 17-CF₃PTPGF_2α is only a very weak NK1R ligand (IC₅₀ > 200 μM). In connection with that we discuss the issue of this compound's molecular target. Finally, we briefly narrate on the proper use of molecular docking in biomedical research.

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对接是不够的:17-三氟甲基苯基三聚体PGF2α只是神经激肽-1受体的一个非常弱的配体

17-三氟甲基苯基三硝基前列腺素F2α（17-CF3PTPGF2α）最近被报道具有体外和体内抗癌活性。仅基于计算机分子对接的结果，声称该化合物是NK1受体（NK1R）拮抗剂，并且其活性通过该受体。在这一贡献中，我们表明17-CF3PTPGF2α只是一个非常弱的NK1R配体（IC50＞200μM）。与此相关，我们讨论了这种化合物的分子靶标问题。最后，我们简要介绍了分子对接在生物医学研究中的正确应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Experimental and molecular pathology 医学-病理学

CiteScore

8.90

自引率

0.00%

发文量

审稿时长

11.5 weeks

期刊介绍： Under new editorial leadership, Experimental and Molecular Pathology presents original articles on disease processes in relation to structural and biochemical alterations in mammalian tissues and fluids and on the application of newer techniques of molecular biology to problems of pathology in humans and other animals. The journal also publishes selected interpretive synthesis reviews by bench level investigators working at the "cutting edge" of contemporary research in pathology. In addition, special thematic issues present original research reports that unravel some of Nature''s most jealously guarded secrets on the pathologic basis of disease. Research Areas include: Stem cells; Neoangiogenesis; Molecular diagnostics; Polymerase chain reaction; In situ hybridization; DNA sequencing; Cell receptors; Carcinogenesis; Pathobiology of neoplasia; Complex infectious diseases; Transplantation; Cytokines; Flow cytomeric analysis; Inflammation; Cellular injury; Immunology and hypersensitivity; Athersclerosis.