Therapeutic properties and enzyme inhibition potentials of some natural compounds on hyaluronidase, collagenase, and elastase with molecular docking studies

IF 2.8 4区 工程技术 Q2 POLYMER SCIENCE Macromolecular Research Pub Date : 2024-02-28 DOI:10.1007/s13233-023-00242-6
Yanyan Wang, Yang Yu, Yu Zhang
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Abstract

In this study, isobavachalcone and bavachalcone molecules obtained excellent to good inhibitory against hyaluronidase, collagenase, and elastase enzymes with IC50 values of 16.65, 4.18, and 0.79 µM for isobavachalcone and 7.31, 19.38, and 10.56 µM for bavachalcone. The chemical activities of these compounds against hyaluronidase, collagenase enzyme, and elastase were evaluated utilizing the molecular modeling study. Molecular docking was used to investigate the chemical activities of isobavachalcone and bavachalcone against hyaluronidase, collagenase, and elastase. The compounds’ anti-cancer activities were tested against MDA-MB-468, Hs 281.T, AU565, CAMA-1, MCF7, NMU, SK-BR-3, and RBA cell lines. Molecular docking calculations were used to evaluate the chemical activities of isobavachalcone and bavachalcone against some of the expressed surface receptor proteins (folate receptor, EGFR, HER2, progesterone receptor, estrogen Receptor, CD47, androgen receptor, and CD44) in the mentioned cell lines. The findings revealed the most likely interactions and their properties at the atomic level. The docking values revealed that the molecules have a high affinity for enzymes. Furthermore, these molecules made direct contact with the receptors and enzymes. As a result, these chemical molecules may have the potential to inhibit cancer cells and enzymes. Furthermore, even at low doses, these compounds significantly reduced breast cancer cell viability. Furthermore, a 100 M dose of all molecules resulted in significant reductions in breast cancer cell viability.

Graphical abstract

Therapeutic Properties and Enzyme Inhibition Potentials of Some Natural Compounds on Hyaluronidase, Collagenase, and Elastase With Molecular Docking Studies.

Abstract Image

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一些天然化合物对透明质酸酶、胶原酶和弹性蛋白酶的治疗特性和酶抑制潜力及分子对接研究
在这项研究中,异巴夏尔酮和巴夏尔酮分子对透明质酸酶、胶原酶和弹性蛋白酶具有极佳至良好的抑制作用,异巴夏尔酮的 IC50 值分别为 16.65、4.18 和 0.79 µM,巴夏尔酮的 IC50 值分别为 7.31、19.38 和 10.56 µM。利用分子建模研究评估了这些化合物对透明质酸酶、胶原酶和弹性蛋白酶的化学活性。利用分子对接研究了异黄皮酮和黄皮酮对透明质酸酶、胶原酶和弹性蛋白酶的化学活性。测试了这些化合物对 MDA-MB-468、Hs 281.T、AU565、CAMA-1、MCF7、NMU、SK-BR-3 和 RBA 细胞系的抗癌活性。分子对接计算用于评估异巴夏尔酮和巴夏尔酮对上述细胞系中一些表达的表面受体蛋白(叶酸受体、表皮生长因子受体、HER2、孕酮受体、雌激素受体、CD47、雄激素受体和 CD44)的化学活性。研究结果揭示了最可能的相互作用及其在原子水平上的特性。对接值显示,这些分子与酶有很高的亲和力。此外,这些分子还与受体和酶直接接触。因此,这些化学分子可能具有抑制癌细胞和酶的潜力。此外,即使剂量很小,这些化合物也能显著降低乳腺癌细胞的活力。图解摘要一些天然化合物对透明质酸酶、胶原酶和弹性蛋白酶的治疗特性和酶抑制潜能及分子对接研究。
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来源期刊
Macromolecular Research
Macromolecular Research 工程技术-高分子科学
CiteScore
4.70
自引率
8.30%
发文量
100
审稿时长
1.3 months
期刊介绍: Original research on all aspects of polymer science, engineering and technology, including nanotechnology Presents original research articles on all aspects of polymer science, engineering and technology Coverage extends to such topics as nanotechnology, biotechnology and information technology The English-language journal of the Polymer Society of Korea Macromolecular Research is a scientific journal published monthly by the Polymer Society of Korea. Macromolecular Research publishes original researches on all aspects of polymer science, engineering, and technology as well as new emerging technologies using polymeric materials including nanotechnology, biotechnology, and information technology in forms of Articles, Communications, Notes, Reviews, and Feature articles.
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