利用分子对接计算设计11β-羟基类固醇脱氢酶1型(11β-HSD1)抑制剂的烷基(2-醇基-2-羟丙基)- l -色氨酸衍生物

Reactions Pub Date : 2023-01-19 DOI:10.3390/reactions4010006
Diego Quiroga
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引用次数: 0

摘要

本文利用计算工具设计了新型的11β-羟基类固醇脱氢酶1型(11β-HSD1)的潜在抑制剂烷基(2-醇基-2-羟基丙基)- l -色氨酸衍生物。采用DFT-B3LYP计算,在6-311G水平(d,p)对36个化合物进行分子结构优化。然后,使用Autodock工具软件,采用拉马克遗传算法(LGA)进行分子对接计算。通过4个参数(结合能、分子间氢键解溶能、Van Der Waals氢键解溶能、HOMO-LUMO间隙)评价了其作为11β-HSD1抑制剂的潜力,结果表明l -色氨酸衍生物是最有希望的分子。最后,这些分子从氨基酸和丙酮酸开始,以中低收率的收敛方法得到。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-L-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1)
In this paper, we presented the design by computational tools of novel alkyl (2-alcoxy-2-hydroxypropanoyl)-L-tryptophanate derivatives, which can be potential inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1). The molecular structure optimization of a group of 36 compounds was performed employing DFT-B3LYP calculations at the level 6-311G(d,p). Then, molecular docking calculations were performed using Autodock tools software, employing the Lamarckian genetic algorithm (LGA). Four parameters (binding, intermolecular and Van Der Waals hydrogen bonding desolvation energies, and HOMO-LUMO gap) were used to evaluate the potential as 11β-HSD1 inhibitors, which nominate L-tryptophan derivatives as the most promissory molecules. Finally, these molecules were obtained starting from the amino acid and pyruvic acid in a convergent methodology with moderate to low yields.
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