The proteins encoded by the two major breast cancer genes (BRCA1 and BRCA2), ensure the stability of DNA and prevent uncontrolled cell growth; mutation of these genes is linked to the development of hereditary breast cancers. Exploration of human breast cancer inhibitors plays a vital role in the drug discovery process. In the current work, in silico studies were performed which involves a computational approach for the identification of active phytocompounds from the diverse set of medicinal plant products against the BRCA receptor. The in silico study through pharmacokinetics and pharmacodynamics properties shown promising outcomes for these phytocompounds data set as breast cancer inhibitors. It was observed that the compounds conformed to the Lipinski’s rule of five and had good bioavailability. The drug-likeness model score and ADMET profile of the designed ligands also established their potential as a drug candidate. The docking study provided useful insights on potential target-lead interactions and indicated that the newly designed leads had a good binding affinity for BRCA targets. A pharmacophore model was built to explore the scaffolds for BRCA inhibitory activity. An effort is made to screen an inhibitor against BRCA targets by combining the use of ADMET, docking score, and pharmacophore model.

Communicated by Ramaswamy H. Sarma

两种主要的乳腺癌基因（BRCA1和BRCA2）编码的蛋白质可确保DNA的稳定性并防止细胞不受控制的生长。这些基因的突变与遗传性乳腺癌的发展有关。人类乳腺癌抑制剂的探索在药物发现过程中起着至关重要的作用。在当前的工作中，进行了计算机模拟研究，其中涉及一种计算方法，该方法可从多种针对BRCA受体的药用植物产品中鉴定出活性植物化合物。将在硅片通过药代动力学和药效动力学特性的研究显示，这些植物化合物作为乳腺癌抑制剂的结果令人鼓舞。观察到这些化合物符合李宾斯基五定律并且具有良好的生物利用度。设计的配体的药物相似性模型评分和ADMET谱也确立了它们作为药物候选物的潜力。对接研究提供了有关潜在靶标-铅相互作用的有用见解，并表明新设计的铅对BRCA靶标具有良好的结合亲和力。建立了药效团模型以研究支架对BRCA的抑制活性。通过结合使用ADMET，对接评分和药效团模型来努力筛选针对BRCA靶标的抑制剂。

由Ramaswamy H.Sarma沟通