以芳香化酶为抗癌目标的双磺酰胺衍生物合成分子建模研究

Q3 Pharmacology, Toxicology and Pharmaceutics
Mohamad M, Djamila Bh, Amir B, Mustapha Fc
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引用次数: 0

摘要

大多数研究表明,雌激素在乳腺癌的发生和发展机制中起着重要作用。我们研究的重点是合成能抑制芳香化酶的双磺酰胺化合物,芳香化酶是雌激素生物合成过程中的主要酶。我们利用 Molegro Virtual Docker (MVD) 对所研究的化合物进行了分子建模,以芳香化酶为目标,并计算了结合能,从而选出了最令人鼓舞的化合物。与芳香化酶底物雄烯二酮-132.51 kcal/mol和芳香化酶抑制剂来曲唑-136.52 kcal/mol相比,所研究化合物的结合能最高,为-118.52 kcal/mol(化合物 A5)。这些化合物中有几种是通过磺酰氯衍生物与氨基衍生物在碱性水溶液或吡啶溶液中反应而合成的,方法简单,收率高。合成化合物的理化特性和鉴定采用了各种分析方法,如质谱法、红外光谱法和核磁共振法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular Modeling Study of Bis-sulfonamide Derivatives Synthesis Targeting Aromatase Enzyme as Anticancer
Most studies indicate the important role of estrogen in the mechanism of occurrence and development of breast cancer. The importance of our research is the synthesis of bis-sulfonamide compounds that inhibit the aromatase enzyme, which is the main enzyme in the biosynthesis of estrogen. Molecular modeling of studied compounds was carried out by Molegro Virtual Docker (MVD) targeting aromatase enzyme and binding energy calculated to select the most encouraging compound. The highest binding energy among the studied compounds was -118.52 kcal/mol (compound A5) comparing with the aromatase substrate androstenedione -132.51 kcal/mol and the aromatase inhibitor letrozole -136.52 kcal/mol. Several of these compounds were synthesized in a simple way with good yields by reacting sulfonyl chloride derivatives with amino derivatives in an alkaline aqueous solution, or in a pyridine solution. The physicochemical characteristics and identification of synthesized compounds were determined by various analytical methods such as Mass spectrometry, Infrared spectroscopy and Nuclear Magnetic Resonance.
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来源期刊
Research Journal of Pharmacy and Technology
Research Journal of Pharmacy and Technology Pharmacology, Toxicology and Pharmaceutics-Pharmacology, Toxicology and Pharmaceutics (miscellaneous)
CiteScore
1.40
自引率
0.00%
发文量
0
期刊介绍: Research Journal of Pharmacy and Technology (RJPT) is an international, peer-reviewed, multidisciplinary journal, devoted to pharmaceutical sciences. The aim of RJPT is to increase the impact of pharmaceutical research both in academia and industry, with strong emphasis on quality and originality. RJPT publishes Original Research Articles, Short Communications, Review Articles in all areas of pharmaceutical sciences from the discovery of a drug up to clinical evaluation. Topics covered are: Pharmaceutics and Pharmacokinetics; Pharmaceutical chemistry including medicinal and analytical chemistry; Pharmacognosy including herbal products standardization and Phytochemistry; Pharmacology: Allied sciences including drug regulatory affairs, Pharmaceutical Marketing, Pharmaceutical Microbiology, Pharmaceutical biochemistry, Pharmaceutical Education and Hospital Pharmacy.
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