Quantitative Structure–Activity Relationship Analysis of Isosteviol-Related Compounds as Activated Coagulation Factor X (FXa) Inhibitors

化学 数量结构-活动关系 结构-活动关系 药理学 生物化学 计算生物学 立体化学 生物 体外
作者
Marcin Gackowski,Karolina Szewczyk‐Golec,Katarzyna Mądra-Gackowska,Robert Pluskota,Marcin Koba
出处
期刊:Nutrients [Multidisciplinary Digital Publishing Institute]
卷期号:14 (17): 3521-3521 被引量:4
标识
DOI:10.3390/nu14173521
摘要

Stevioside, one of the natural sweeteners extracted from stevia leaves, and its derivatives are considered to have numerous beneficial pharmacological properties, including the inhibition of activated coagulation factor X (FXa). FXa-PAR signaling is a possible therapeutic target to enhance impaired metabolism and insulin resistance in obesity. Thus, the goal of the investigation was a QSAR analysis using multivariate adaptive regression splines (MARSplines) applied to a data set of 20 isosteviol derivatives bearing thiourea fragments with possible FXa inhibitory action. The best MARS submodel described a strong correlation between FXa inhibitory activity and molecular descriptors, such as: B01[C-Cl], E2m, L3v, Mor06i, RDF070i and HATS7s. Five out of six descriptors included in the model are geometrical descriptors quantifying three-dimensional aspects of molecular structure, which indicates that the molecular three-dimensional conformation is of high significance for the MARSplines modeling procedure and obviously for FXa inhibitory activity. High model performance was confirmed through an extensive validation protocol. The results of the study not only confirmed the enhancement in pharmacological activity by the presence of chlorine in a phenyl ring, but also, and primarily, may provide the basis for searching for new active isosteviol analogues, which may serve as drugs or health-beneficial food additives in patients suffering from obesity and comorbidities.
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