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Identification of chalcone derivatives as putative non-steroidal aromatase inhibitors potentially useful against breast cancer by molecular docking and ADME prediction
Indian Journal of Chemistry, Section B Pub Date : 2020-02-11
Umang Shah, Samir Patel, Mehul Patel, Karan Gandhi, Ashish Patel

Aromatase is an influential target to overcome estrogen receptor positive breast cancer, as the enzyme is responsible for conversion of androstenedione to estrone, a promising drug target for therapeutic management of breast cancer. Chalcones are prominent biosynthetic compounds and parent candidate for the synthesis of heterocycles with diversified biological activities. The prime objective of the present study is to evaluate the binding interaction of 2-hydroxyphenyl- prop-2-en-1-one (1A-1X), 2-hydroxy-4-methoxyphenyl- prop-2-en-1-one (3A-3X), 2,4-dihydroxyphenyl- prop-2-en-1-one (9A-9X) and 1-hydroxynaphthalen-2-yl-prop-2-en-1-one (5A-5X) derivatives with aromatase enzyme by molecular docking study and also check their ADME properties by maestro suit. The designed chalcones derivatives have been docked against our target protein with PDB id 3S7S retrieved from the protein data bank, whereas exemestane has been taken as the positive control. As docking data revealed that docking score of 1K, 1U, 1B 3K 3N, 5K, 5U, 9S, 9K, 9N and 9F compounds found less than exemestane and all of these compounds with appropriate ADME properties have proven their excellent absorption as well as solubility characteristics. The present findings provided valuable information about binding interactions of chalcones derivatives to the active site of aromatase. These compounds may serve as potential lead compound for developing new aromatase inhibitors in breast cancer treatment.




中文翻译:

通过分子对接和ADME预测鉴定查尔酮衍生物作为推定的非甾体芳香酶抑制剂,可能对乳腺癌有用

芳香酶是克服雌激素受体阳性乳腺癌的有效靶标,因为该酶负责将雄烯二酮转化为雌酮,这是用于乳腺癌治疗的有希望的药物靶标。查尔酮是重要的生物合成化合物,是具有多种生物活性的杂环合成的母体候选物。本研究的主要目的是评估2-羟基苯基-prop-2-en-1-one(1A-1X),2-羟基-4-甲氧基苯基-prop-2-en-1-one的结合相互作用(3A-3X),2,4-二羟基苯基-丙-2-烯-1-酮(9A-9X)和1-羟基萘-2-基-丙-2-烯-1-酮(5A-5X)衍生物通过分子对接研究与芳香酶混合,并通过大师服检查其ADME性质。设计的查耳酮衍生物已与我们的目标蛋白质对接,并从蛋白质数据库中检索到PDB id 3S7S,而依西美坦已被用作阳性对照。根据对接数据显示,发现对接分数为1K,1U,1B,3K,3N,5K,5U,9S,9K,9N和9F的化合物少于依西美坦,并且所有这些具有适当ADME性质的化合物都证明了其优异的吸收性和溶解性特征。本发现提供了有关查耳酮衍生物与芳香化酶活性位点结合相互作用的有价值的信息。这些化合物可作为潜在的先导化合物,用于在乳腺癌治疗中开发新的芳香化酶抑制剂。根据对接数据显示,发现对接分数为1K,1U,1B,3K,3N,5K,5U,9S,9K,9N和9F的化合物少于依西美坦,并且所有这些具有适当ADME性质的化合物都证明了其优异的吸收性和溶解性特征。本发现提供了有关查耳酮衍生物与芳香化酶活性位点结合相互作用的有价值的信息。这些化合物可作为潜在的先导化合物,用于在乳腺癌治疗中开发新的芳香化酶抑制剂。根据对接数据显示,发现对接分数为1K,1U,1B,3K,3N,5K,5U,9S,9K,9N和9F的化合物少于依西美坦,并且所有这些具有适当ADME性质的化合物都证明了其优异的吸收性和溶解性特征。本发现提供了有关查耳酮衍生物与芳香化酶活性位点结合相互作用的有价值的信息。这些化合物可作为潜在的先导化合物,用于在乳腺癌治疗中开发新的芳香化酶抑制剂。本发现提供了有关查耳酮衍生物与芳香化酶活性位点结合相互作用的有价值的信息。这些化合物可作为潜在的先导化合物,用于在乳腺癌治疗中开发新的芳香化酶抑制剂。本发现提供了有关查耳酮衍生物与芳香化酶活性位点结合相互作用的有价值的信息。这些化合物可作为潜在的先导化合物,用于在乳腺癌治疗中开发新的芳香化酶抑制剂。


更新日期:2020-02-11
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