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In this study, novel quantitative structure activity relationship (QSAR) model has been developed for inhibitors of human 5-alpha reductase type II, which are used to treat benign prostate hypertrophy (BPH). The dataset consisted of 113 compounds-mainly nonsteroidal-with known inhibitory concentration. Then 3D structures of compounds were optimized and molecular structure descriptors were calculated. The stepwise multiple linear regression was used to select descriptors encoding the inhibitory activity of the compounds. Multiple linear regression (MLR) was used to build up the linear QSAR model. The results obtained revealed that the descriptors which best describe the activity were atom type electropological state, carbon type, radial distribution function (RDF), barysz matrix and molecular linear free energy relation. The suggested model could achieve satisfied square correlation coefficient of R2 = 0.72, higher than of many previous studies, indicating its superiority. Rigid validation criteria were met using external data with Q2 ˃ 0.5 and R2 = 0.75 reflecting the predictive power of the model. The QSAR model was applied for screening botanical components of herbal preparations used to treat BPH, and could predict the activity of some among others, making reasonable attribution to the proposed effect of these preparations. Gamma tocopherol, was found to be active inhibitor, in consistence with many previous studies, anticipating the power of this model in prediction of new candidate molecules and suggesting further investigations.
This article was published in the following journal.
Name: Current drug discovery technologies
In this paper, 4D-QSAR analysis base on LQTA-QSAR method and MIA-QSAR analysis were presented. And a combination model of 4D-QSAR model and MIA-QSAR model with better predictive performance was built....
: Predictive Quantitative Structure-Activity Relationship (QSAR) modeling has become an essential methodology for rapidly assessing various properties of chemicals. The vast majority of these QSAR mod...
Earthworm provides sustainability towards the agroecosystem which can be degraded day by day by the extensive use of pesticides (e.g., fungicides, insecticides and herbicides). The present study attem...
Three-dimension quantitative structure activity relationship (3D-QSAR) was one of the major statistical techniques to investigate the correlation of biological activity with structural properties of c...
While many quantitative structure-activity relationship (QSAR) models are trained and evaluated for their predictive merits, understanding what models have been learning is of critical importance. How...
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In screening and diagnostic tests, the probability that a person with a positive test is a true positive (i.e., has the disease), is referred to as the predictive value of a positive test; whereas, the predictive value of a negative test is the probability that the person with a negative test does not have the disease. Predictive value is related to the sensitivity and specificity of the test.
Non-steroidal chemical compounds with abortifacient activity.
Substances that possess antiestrogenic actions but can also produce estrogenic effects as well. They act as complete or partial agonist or as antagonist. They can be either steroidal or nonsteroidal in structure.
Nonsteroidal agents which block the action or downregulate the synthesis of ANDROGENS.
Statistical formulations or analyses which, when applied to data and found to fit the data, are then used to verify the assumptions and parameters used in the analysis. Examples of statistical models are the linear model, binomial model, polynomial model, two-parameter model, etc.
Benign Prostatic Hyperplasia (BPH)
An enlarged prostate (benign prostatic enlargement (BPE) or benign prostatic hyperplasia (BPH)) is common in men after the age of about 50. Having an enlarged prostate does not mean you have cancer. In some cases, an enlarged prostate can cause the ...
Benign Prostatic Hyperplasia (BPH) Erectile Dysfunction Urology Urology is the branch of medicine concerned with the urinary tract and diseases that affect it. Examples include urethritis, urethrostenosis and incontinence. Urology is a su...