QSAR Analysis of 3- and 4-substituted 7-hydroxycoumarins as Novel 17β-HSD3 Inhibitors
نویسنده
چکیده
A series of 3and 4-substituted 7-hydroxycoumarins analogues were analyzed for structure–activity relationship using sphere exclusion algorithm method. The QSAR studies were analyzed and the structural features contributing to the enhancement of activity were identified. 2D-QSAR statistically significant model with coefficient of determination (r2) of 0.8291 and cross validated correlation coefficient (q2) of 0.7455. The 2D-QSAR results revealed that that the presence of chloro or fluoro substituents would increase the 17β-HSD3 inhibitory activity and presence of bulky electron withdrawing groups at R1 and R2 position of ring would increases the 17β-HSD3 inhibitory activity. Based on the results obtained from these analysis some compounds were designed which show enhancement in activity compared to the parent compound.
منابع مشابه
QSAR Study of 17β-HSD3 Inhibitors by Genetic Algorithm-Support Vector Machine as a Target Receptor for the Treatment of Prostate Cancer
The 17β-HSD3 enzyme plays a key role in treatment of prostate cancer and small inhibitorscan be used to efficiently target it. In the present study, the multiple linear regression (MLR),and support vector machine (SVM) methods were used to interpret the chemical structuralfunctionality against the inhibition activity of some 17β-HSD3inhibitors. Chemical structuralinformation were described thro...
متن کاملQSAR Study of 17β-HSD3 Inhibitors by Genetic Algorithm-Support Vector Machine as a Target Receptor for the Treatment of Prostate Cancer
The 17β-HSD3 enzyme plays a key role in treatment of prostate cancer and small inhibitorscan be used to efficiently target it. In the present study, the multiple linear regression (MLR),and support vector machine (SVM) methods were used to interpret the chemical structuralfunctionality against the inhibition activity of some 17β-HSD3inhibitors. Chemical structuralinformation were described thro...
متن کاملSTX2171, a 17β-hydroxysteroid dehydrogenase type 3 inhibitor, is efficacious in vivo in a novel hormone-dependent prostate cancer model.
17β-Hydroxysteroid dehydrogenases (17β-HSDs) catalyse the 17-position reduction/oxidation of steroids. 17β-HSD type 3 (17β-HSD3) catalyses the reduction of the weakly androgenic androstenedione (adione) to testosterone, suggesting that specific inhibitors of 17β-HSD3 may have a role in the treatment of hormone-dependent prostate cancer and benign prostate hyperplasia. STX2171 is a novel selecti...
متن کاملQSAR Study of 17β-HSD3 Inhibitors by Genetic Algorithm-Support Vector Machine as a Target Receptor for the Treatment of Prostate Cancer
The 17β-HSD3 enzyme plays a key role in treatment of prostate cancer and small inhibitors can be used to efficiently target it. In the present study, the multiple linear regression (MLR), and support vector machine (SVM) methods were used to interpret the chemical structural functionality against the inhibition activity of some 17β-HSD3inhibitors. Chemical structural information were described ...
متن کاملInvestigation of the In Vitro and In Vivo efficiency of RM-532-105, a 17β-hydroxysteroid dehydrogenase type 3 inhibitor, in LAPC-4 prostate cancer cell and tumor models
In the fight against androgen-sensitive prostate cancer, the enzyme 17β-hydroxysteroid dehydrogenase type 3 (17β-HSD3) is an attractive therapeutic target considering its key role in the formation of androgenic steroids. In this study, we attempted to assess the in vivo efficacy of the compound RM-532-105, an androsterone derivative developed as an inhibitor of 17β-HSD3, in the prostate cancer ...
متن کامل