抗癌化合物的计算机识别研究基于配体的抗EGFR参与乳腺癌的药效团方法

Irum Khalid, T. H. Jafar, Ahsanullah Unar, R. Rasool, Ayesha Sahar, H. Rashid
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引用次数: 1

摘要

目的:乳腺癌是由环境或遗传因素引起的全球范围内的公共卫生挑战。乳腺癌对男性和女性都有影响,但由于许多乳腺癌药物有严重的副作用,目前仍缺乏有效的药物,可以提高治疗乳腺癌的效力和可接受性。方法:采用对接方法,寻找一种疗效更好、耐受性更强、副作用更小的乳腺癌新药。基于配体的药效团方法对39种抗癌化合物的研究具有重要意义。结果:该方法通过对接,发现了新的乳腺癌先导化合物。本研究提出的药效团模型包含2个HBAs和1个HYD, 1个疏水结构域和2个芳香环,估计距离范围是衍生药效团特征的最小到最大。结论:基于本研究,提出这两种先导化合物可能具有抗EGFR乳腺癌的作用。新化合物可以根据药效团模型的共同特征进行鉴定。三维药效团三角形可以用于进一步的研究,因为该药效团具有更好的融合性,在未来更多的研究中可以提出与该药效团相同的药效团特征距离范围。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
In-Silico Identification of Anticancer Compounds; Ligand-Based Pharmacophore Approach against EGFR Involved in Breast Cancer
Objective: Breast cancer is a public health challenge on a global scale that is caused by environmental or genetic factors. Breast cancer is affecting both males and females, but there is still a lack of effective drugs with improved potency and admissibility against breast cancer as many of the breast cancer drugs have severe side effects. Methods: The docking approach has been used to find a new compound for breast cancer with more efficacy and tolerance and with lesser side effects. A ligand-based pharmacophore approach has been generated for 39 anticancer compounds with significance for the development of new drugs. Result: Through docking, the approach found new lead compounds for breast cancer. The proposed pharmacophore model in this study contains two HBAs and one HYD, one hydrophobic domain and two Aromatic rings and the estimated distance range is minimum to maximum of derived pharmacophore features. Conclusion: Based on this research, it is proposed that these two lead compounds may be able to be used against EGFR in breast cancer. New compounds can be identified based on common features in the Pharmacophore model. 3D pharmacophore triangle could be used for further studies because this pharmacophore has better merging and in the future for more studies can suggest the same distance range of pharmacophore features as this pharmacophore.
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