Virtual screening of natural products to enhance melanogenosis.

IF 2.8 4区 医学 Q3 CHEMISTRY, MEDICINAL
Molecular Informatics Pub Date : 2024-09-01 Epub Date: 2024-06-12 DOI:10.1002/minf.202300335
Colin Bournez, José-Manuel Gally, Samia Aci-Sèche, Philippe Bernard, Pascal Bonnet
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引用次数: 0

Abstract

Natural products have long been an important source of inspiration for medicinal chemistry and drug discovery. In the cosmetic field, they remain the major elements of the composition and serve as marketing asset. Recent research showed the implication of salt-inducible kinases on the melanin production in skin via MITF regulation. Finding new potent modulators on such target could open the way to several cosmetic applications to attenuate visible signs of photoaging and improve the tan without sun. Since virtual screening can be a powerful tool for detecting hit compounds in the early stages of a drug discovery process, we applied this method on salt-inducible kinase 2 to discover potential interesting compounds. Here, we present the different steps from the construction of a database of natural products, to the validation of a docking protocol and the results of the virtual screening. Hits from the screening were tested in vitro to confirm their efficiency and results are discussed.

虚拟筛选提高黑色素生成的天然产品。
长期以来,天然产品一直是药物化学和药物发现的重要灵感来源。在化妆品领域,天然产品仍然是化妆品的主要成分,也是市场营销的重要资产。最近的研究表明,盐诱导激酶通过 MITF 调控皮肤黑色素的生成。针对这种靶点寻找新的强效调节剂,可以为多种化妆品的应用开辟道路,以减轻明显的光老化迹象,并改善日晒后的肤色。由于虚拟筛选是药物发现过程早期阶段检测热门化合物的有力工具,我们将这种方法应用于盐诱导激酶 2,以发现潜在的有趣化合物。在此,我们介绍了从构建天然产物数据库到验证对接方案和虚拟筛选结果的不同步骤。我们对筛选出的新化合物进行了体外测试,以确认它们的有效性,并对结果进行了讨论。
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来源期刊
Molecular Informatics
Molecular Informatics CHEMISTRY, MEDICINAL-MATHEMATICAL & COMPUTATIONAL BIOLOGY
CiteScore
7.30
自引率
2.80%
发文量
70
审稿时长
3 months
期刊介绍: Molecular Informatics is a peer-reviewed, international forum for publication of high-quality, interdisciplinary research on all molecular aspects of bio/cheminformatics and computer-assisted molecular design. Molecular Informatics succeeded QSAR & Combinatorial Science in 2010. Molecular Informatics presents methodological innovations that will lead to a deeper understanding of ligand-receptor interactions, macromolecular complexes, molecular networks, design concepts and processes that demonstrate how ideas and design concepts lead to molecules with a desired structure or function, preferably including experimental validation. The journal''s scope includes but is not limited to the fields of drug discovery and chemical biology, protein and nucleic acid engineering and design, the design of nanomolecular structures, strategies for modeling of macromolecular assemblies, molecular networks and systems, pharmaco- and chemogenomics, computer-assisted screening strategies, as well as novel technologies for the de novo design of biologically active molecules. As a unique feature Molecular Informatics publishes so-called "Methods Corner" review-type articles which feature important technological concepts and advances within the scope of the journal.
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