2D-QSAR Modeling of Chalcone Analogues as Angiotensin Converting Enzyme Inhibitor

Q3 Biochemistry, Genetics and Molecular Biology

Biointerface Research in Applied Chemistry Pub Date : 2022-10-07 DOI:10.33263/briac134.370

引用次数: 0

Abstract

Targeting angiotensin-converting enzyme (ACE) comes out to be an effective mechanism for controlling hypertension. Two-dimensional quantitative structural activity relationship models were generated to predict the ACE inhibitory activity of chalcone analogs. The genetic algorithm- multiple linear regression models (GA-MLR) approach was used to generate highly predictive models using straightforwardly interpretable Py, Estate, Alvadesc, and Padel descriptors. Application of Intelligent consensus modeling confirms that model-2 is statistically robust (R2tr = 0.66, Q2LOO = 0.5621) with good external predictivity (Concordance Correlation Coefficient, CCCex = 0.9109, Q2-F1 = 0.85818, Q2-F2 = 0.85782 and Q2-F3 = 0.88489). Novel analogs designed according to the synthetic route considering structural requirements indicated by the model were found to be satisfactory and could be considered for synthesis and subsequent screening.

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Chalcone类似物作为血管紧张素转换酶抑制剂的2D-QSAR建模

靶向血管紧张素转换酶(ACE)是控制高血压的有效机制。建立二维定量结构活性关系模型，预测查尔酮类似物的ACE抑制活性。遗传算法-多元线性回归模型(GA-MLR)方法使用可直接解释的Py、Estate、Alvadesc和Padel描述符来生成高度预测的模型。应用智能共识建模证实，模型-2具有统计稳健性(R2tr = 0.66, Q2LOO = 0.5621)，具有良好的外部预测能力(一致性相关系数，CCCex = 0.9109, Q2-F1 = 0.85818, Q2-F2 = 0.85782, Q2-F3 = 0.88489)。考虑模型所示的结构要求，根据合成路线设计的新型类似物是令人满意的，可以考虑进行合成和后续的筛选。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Biointerface Research in Applied Chemistry CHEMISTRY, APPLIED-

CiteScore

4.80

自引率

0.00%

发文量

256

期刊介绍： Biointerface Research in Applied Chemistry is an international and interdisciplinary research journal that focuses on all aspects of nanoscience, bioscience and applied chemistry. Submissions are solicited in all topical areas, ranging from basic aspects of the science materials to practical applications of such materials. With 6 issues per year, the first one published on the 15th of February of 2011, Biointerface Research in Applied Chemistry is an open-access journal, making all research results freely available online. The aim is to publish original papers, short communications as well as review papers highlighting interdisciplinary research, the potential applications of the molecules and materials in the bio-field. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible.