Abstract
<p class="Default"><strong>Objective: </strong>To identify the novel and simple bioactive antiandrogens, that can overcome to side effects as well as drug resistance.</p><p class="Default"><strong>Methods: </strong>The AutoDock Vina (ADT) 1.5.6 software is used for molecular docking purposes. The molecular structures were drawn in ChemBiodraw ultra and by the help of ChemBiodraw 3D, all structures were energy minimized by MM2 method and converted to pdb extension file which is readable at the ADT interface.</p><p class="Default"><strong>Results: </strong>Total ten compounds from both series were shown better binding affinity than <em>R</em>-bicalutamide including oxadiazole and triazole series. Among these pk42 and pk46 were studied in-depth which showed best binding affinity to the androgen receptor. The <em>cis</em>-isomers were found better than their <em>trans</em>-isomer.</p><p><strong>Conclusion: </strong>Novel 5-styryl-1,2,4-oxadiazole/triazole derivatives were studied through molecular modeling using Autodock Vina. The potent compounds which showed better binding affinity than <em>R</em>-bicalutamide like pk24 and 46 were further analyzed for their interactions. The conformational effect also found significant in binding to the androgen receptor.</p>
Highlights
Prostate cancer is one of the major concerns worldwide as it has emerged as the second leading cause of cancer-related deaths in men [1]
The molecular structures were drawn in ChemBiodraw ultra and by the help of ChemBiodraw 3D, all structures were energy minimized by MM2 method [52] and converted to pdb extension file which is readable at the ADT interface
The restricted conformation further strengthens with a double bond at ring B in the newly designed pharmacophore
Summary
Prostate cancer is one of the major concerns worldwide as it has emerged as the second leading cause of cancer-related deaths in men [1]. More than 6,70,000 men are diagnosed with prostate cancer every year. Testosterone and dihydrotestosterone are the two steroidal androgenic hormones which act as the main facilitators for the progression and development of the prostate cancer [5]. Androgens upon binding to the androgen receptor (AR) cause conformational changes in the AR genes. These AR-regulated genes encode prostate-specific antigen (PSA), is a serine protease, which acts as an important biomarker for the pathogenesis of PCa [6,7,8]. Steroidal agents like cyproterone acetate and spironolactone were employed for the treatment of prostate cancer (fig. 1) [9,10,11]
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