BACKGROUND Breast cancer is one of the greatest global dilemmas, and the current treatment option is to target hormone receptors with partial agonists/antagonists. Estrogen and aromatase enzymes play important roles in breast cancer. Excessive estrogen activity or inadequate estrogen production leads to various hormonal issues, including breast cancer. Potent breast cancer drugs are Tamoxifen, Paclitaxel, Cyclophosphamide, Trastuzumab, etc., and aromatase inhibitors, include Anastrozole, Letrozole, and Exemestane, etc. In general, breast cancer drugs cause numerous adverse effects in humans. OBJECTIVES This study has attempted to identify alternative drug candidates from Carica papaya for treating breast cancer with fewer side effects. METHODS To achieve this, we have utilized computational methods to predict the characteristics of bioactive compounds from Carica papaya and determine the target binding affinities using the Schrödinger suite (Maestro 9.5). The target protein and ligands were obtained from the well-known database. Carica papaya has 35 identified bioactive compounds that were drawn using ChemDraw software and performed Ligand preparation wizard. Absorption, Distribution, Metabolism, and Excretion (ADME) analysis is performed with QikProp. RESULTS From the docking studies, the phytocompounds such as Chlorogenic acid, Myricetin, Quercetin, Isorhamnetin, and Catechin showed the highest Glide scores (G Score). Among the five bioactive phytocompounds, Chlorogenic acid has a higher G Score with good binding energy than Tamoxifen, Anastrozole, and Letrozole standards. The pharmacokinetic properties and drug-likeness of phytocompounds were determined using ADME profiling. CONCLUSION Carica papaya phytocompounds serve as an antiestrogen or aromatase inhibitor that regulates estrogen levels to reduce the risk of breast cancer in postmenopausal women. As a result, we recommend that these top five bioactive phytocompounds be investigated further in in vitro and in vivo studies.

中文翻译：

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番木瓜有效生物活性化合物作为抗乳腺癌药物的计算机方法和分子对接研究。

背景技术乳腺癌是全球最大的困境之一，目前的治疗选择是用部分激动剂/拮抗剂靶向激素受体。雌激素和芳香酶在乳腺癌中起重要作用。过多的雌激素活性或雌激素产生不足会导致各种荷尔蒙问题，包括乳腺癌。强效的乳腺癌药物有他莫昔芬、紫杉醇、环磷酰胺、曲妥珠单抗等，芳香化酶抑制剂有阿那曲唑、来曲唑、依西美坦等。一般来说，乳腺癌药物对人体的副作用很多。目的 本研究试图从番木瓜中寻找替代候选药物，用于治疗乳腺癌且副作用较少。方法 为了实现这一目标，我们利用计算方法来预测来自番木瓜的生物活性化合物的特征，并使用薛定谔套件 (Maestro 9.5) 确定目标结合亲和力。目标蛋白和配体从众所周知的数据库中获得。Carica papaya 有 35 种已识别的生物活性化合物，这些化合物使用 ChemDraw 软件绘制并执行配体制备向导。使用 QikProp 进行吸收、分布、代谢和排泄 (ADME) 分析。结果 对接研究中，绿原酸、杨梅素、槲皮素、异鼠李素和儿茶素等植物化合物的 Glide 得分最高（G 得分）。在五种生物活性植物化合物中，绿原酸具有比他莫昔芬、阿那曲唑和来曲唑标准品更高的 G 分数和良好的结合能。使用 ADME 分析确定植物化合物的药代动力学特性和药物相似性。结论 番木瓜植物化合物作为抗雌激素或芳香酶抑制剂可调节雌激素水平以降低绝经后妇女患乳腺癌的风险。因此，我们建议在体外和体内研究中进一步研究这五种生物活性植物化合物。