<i>In-Silico</i>Identification of Anticancer Compounds;Ligand-Based Pharmacophore Approach against EGFR Involved in Breast Cancer  

作　　者：Irum Khalid Tassadaq Hussain Jafar Ahsanullah Unar Rabia Rasool Ayesha Sahar Hamid Rashid Irum Khalid;Tassadaq Hussain Jafar;Ahsanullah Unar;Rabia Rasool;Ayesha Sahar;Hamid Rashid(COMSATS University, Islamabad, Sahiwal Campus, Pakistan;School of Life Sciences, University of Sciences and Technology of China, Hefei, China;IMBB Department, The University of Lahore, Lahore, Pakistan)

机构地区：[1]COMSATS University, Islamabad, Sahiwal Campus, Pakistan [2]School of Life Sciences, University of Sciences and Technology of China, Hefei, China [3]IMBB Department, The University of Lahore, Lahore, Pakistan

出　　处：《Advances in Breast Cancer Research》2021年第3期120-132,共13页乳腺癌（英文）

摘　　要：<strong>Objective:</strong><span style="font-family:""><span style="font-family:Verdana;"> 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. </span><b><span style="font-family:Verdana;">Methods:</span></b><span style="font-family:Verdana;"> The docking approach has been used </span><span><span style="font-family:Verdana;">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. </span><b><span style="font-family:Verdana;">Result:</span></b><span style="font-family:Verdana;"> Through docking, the approach found new lead compoun</span></span><span style="font-family:Verdana;">ds for breast cancer. The proposed pharmacophore model in this study contains two HBAs and one HYD</span></span><span style="font-family:Verdana;">,</span><span style="font-family:""><span style="font-family:Verdana;"> one hydrophobic domain </span><span style="font-family:Verdana;">and</span><span style="font-family:Verdana;"> two Aromatic rings</span></span><span style="font-family:""><span style="font-family:Verdana;"> and the estimated distance range is minimum to maxi</span><span style="font-family:Verdana;">mum of derived pharmacophore features.</span></span><span style="font-family:""> <b><span style="font-family:Verdana;">Conclusion:</span></b><span style="font-family:Verdana;"> 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<strong>Objective:</strong><span style="font-family:""><span style="font-family:Verdana;"> 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. </span><b><span style="font-family:Verdana;">Methods:</span></b><span style="font-family:Verdana;"> The docking approach has been used </span><span><span style="font-family:Verdana;">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. </span><b><span style="font-family:Verdana;">Result:</span></b><span style="font-family:Verdana;"> Through docking, the approach found new lead compoun</span></span><span style="font-family:Verdana;">ds for breast cancer. The proposed pharmacophore model in this study contains two HBAs and one HYD</span></span><span style="font-family:Verdana;">,</span><span style="font-family:""><span style="font-family:Verdana;"> one hydrophobic domain </span><span style="font-family:Verdana;">and</span><span style="font-family:Verdana;"> two Aromatic rings</span></span><span style="font-family:""><span style="font-family:Verdana;"> and the estimated distance range is minimum to maxi</span><span style="font-family:Verdana;">mum of derived pharmacophore features.</span></span><span style="font-family:""> <b><span style="font-family:Verdana;">Conclusion:</span></b><span style="font-family:Verdana;"> 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

关 键 词：EGFR Breast Cancer Lead Compound Pharmacophore Modeling HBA HBD Aromatic Ring Pharmacophore Triangle Molecular Docking 

分 类 号：R73[医药卫生—肿瘤]