探索波马度胺在雄激素依赖性前列腺癌中的作用:计算分析。

IF 3.9 2区 化学 Q2 CHEMISTRY, APPLIED
Shivani Pathak, Vipendra Kumar Singh, Prashant Kumar Gupta, Arun Kumar Mahapatra, Rajanish Giri, Rashmi Sahu, Rohit Sharma, Neha Garg
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引用次数: 0

摘要

前列腺癌(PC)是男性最常见的癌症之一。在185个国家中,有48个国家是男性死亡的主要原因。雄激素受体(AR)活性的增加是新诊断前列腺癌发生或进展的关键因素。随着时间的推移,许多靶向AR的化合物已被发现,为抑制其过度活跃提供了令人鼓舞的途径。在我们的研究中,我们使用GEPIA工具来研究AR在前列腺癌背景下的重要性。该工具整合了TCGA和GTEx在基因表达模式分析及其临床相关性方面的数据。该分析评估了PC中AR的总生存期、无病生存期和每百万转录本(TPM)分析。我们对fda批准的抗癌药物进行了对接和模拟,以评估它们与AR的潜在相互作用。我们还使用量子计算(DFT)对药物进行了全面分析,该计算提供了电子特性、化学反应性和利用HOMO-LUMO能隙的稳定性。本研究表明,通过抑制前列腺癌,重新合成抗癌药物可能是治疗前列腺癌的更好选择。在这项工作中,我们已经证明了合成抗癌药物泊马度胺作为雄激素依赖性前列腺癌治疗的潜在候选者的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Exploring the role of pomalidomide in androgen-dependent prostate cancer: a computational analysis.

Prostate cancer (PC) is among the most prevalent cancers in males. It is the leading cause of death in men, in around 48 out of 185 countries. Increased androgen receptor (AR) activity is the key factor contributing to the development or progression of newly diagnosed cases of prostate cancer. Over time, numerous compounds targeting AR have been identified, presenting encouraging avenues for suppressing its hyperactivity. In our investigation, we used the GEPIA tool to study the importance of AR in the context of prostate cancer. This tool integrates the data from TCGA and GTEx in the gene expression pattern analysis and their clinical relevance. This analysis evaluates overall survival, disease-free survival, and transcripts per million (TPM) analysis of AR in PC. We performed docking and simulation for FDA-approved anticancer drugs to assess their potential interactions with the AR. We also conducted a comprehensive analysis of drugs using a quantum calculation (DFT) which provides electronic properties, chemical reactivity, and stability using the HOMO-LUMO energy gap. This study suggests that repurposed synthetic anticancer drugs could be better options for treating prostate cancer by inhibiting AR. In this work, we have shown the potential of pomalidomide, a synthetic anticancer drug, as a potential candidate for androgen-dependent PC treatment.

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来源期刊
Molecular Diversity
Molecular Diversity 化学-化学综合
CiteScore
7.30
自引率
7.90%
发文量
219
审稿时长
2.7 months
期刊介绍: Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;
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