CG3菌株分泌的生物活性化合物的代谢特征、生物转化、对接研究和分子动力学模拟,Antibiotics

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CG3菌株分泌的生物活性化合物的代谢特征、生物转化、对接研究和分子动力学模拟
Antibiotics ( IF 4.3 ) Pub Date : 2022-05-13 , DOI: 10.3390/antibiotics11050657
Omar Messaoudi _{1,

2,

3} , Enge Sudarman _{4,

5} , Chirag Patel ₆ , Mourad Bendahou ₃ , Joachim Wink ₂

Affiliation

放线菌从未开发的环境中分离出来并暴露在盐田等极端条件下，是新型生物活性化合物的有希望的来源。这些微生物可以通过生物合成途径或有机分子的生物转化提供新分子。在本研究中，我们通过高效液相色谱结合高分辨率质谱（HPLC- ESI-人力资源管理系统）。结果表明，该菌株产生了五种新的多烯大环内酰胺，即kenalactams A-E，以及两种已知化合物丝裂霉素C和6″-羟基-4,2′,3′,4″四甲氧基-对三联苯。此外，50 ) 和 6,7-dimethoxy-3-phenylchromen-4-one ( 54 )，异黄酮染料木黄酮可以转化为 5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one ( 52 )。对接研究和分子动力学模拟表明，这三种通过生物转化产生的异黄酮是靶蛋白芳香酶（CYP19A1）的有效抑制剂；因此，它们可用于预防绝经后妇女患乳腺癌的风险。

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Metabolic Profile, Biotransformation, Docking Studies and Molecular Dynamics Simulations of Bioactive Compounds Secreted by CG3 Strain

Actinobacteria isolated from untapped environments and exposed to extreme conditions such as saltpans are a promising source of novel bioactive compounds. These microorganisms can provide new molecules through either the biosynthetic pathway or the biotransformation of organic molecules. In the present study, we performed a chemical metabolic screening of secondary metabolites secreted by the new strain CG3, which was isolated from a saltpan located in the Sahara of Algeria, via high-performance liquid chromatography coupled with high-resolution mass spectrometry (HPLC-ESI-HRMS). The results indicated that this strain produced five new polyene macrolactams, kenalactams A–E, along with two known compounds, mitomycin C and 6″-hydroxy-4,2′,3′,4″ tetramethoxy-p-terphenyl. Furthermore, the CG3 isolate could have excellent properties for converting the aglycone isoflavone glycitein to the compounds 6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one (50) and 6,7-dimethoxy-3-phenylchromen-4-one (54), and the isoflavone genistein can be converted to 5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one (52). Docking studies and molecular dynamics simulations indicated that these three isoflavones, generated via biotransformation, are potent inhibitors of the target protein aromatase (CYP19A1); consequently, they can be used to prevent breast cancer risk in postmenopausal women.

更新日期：2022-05-14

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