Irum Khalid, T. H. Jafar, Ahsanullah Unar, R. Rasool, Ayesha Sahar, H. Rashid
{"title":"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","authors":"Irum Khalid, T. H. Jafar, Ahsanullah Unar, R. Rasool, Ayesha Sahar, H. Rashid","doi":"10.4236/abcr.2021.103010","DOIUrl":null,"url":null,"abstract":"Objective: Breast cancer is a public health challenge on a global scale that is \ncaused by environmental or genetic factors. Breast cancer is affecting both \nmales and females, but there is still a lack of effective drugs with improved \npotency and admissibility against breast cancer as many of the breast cancer \ndrugs have severe side effects. Methods: The docking approach has been \nused to find a new compound for breast \ncancer with more efficacy and tolerance and with lesser side effects. A \nligand-based pharmacophore approach has been generated for 39 anticancer \ncompounds with significance for the development of new drugs. Result: Through docking, the approach found new lead compounds for breast \ncancer. The proposed pharmacophore model in this study contains two HBAs and \none HYD, one \nhydrophobic domain and two Aromatic rings and the estimated distance range is minimum \nto maximum of derived pharmacophore \nfeatures. Conclusion: Based on \nthis research, it is proposed that these two lead compounds may be able to be \nused against EGFR in breast cancer. New compounds can be identified based on \ncommon features in the Pharmacophore model. 3D pharmacophore triangle could be \nused for further studies because this pharmacophore has better merging and in \nthe future for more studies can suggest the same distance range of pharmacophore features as this pharmacophore.","PeriodicalId":67095,"journal":{"name":"乳腺癌(英文)","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2021-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"In-Silico Identification of Anticancer Compounds; Ligand-Based Pharmacophore Approach against EGFR Involved in Breast Cancer\",\"authors\":\"Irum Khalid, T. H. Jafar, Ahsanullah Unar, R. Rasool, Ayesha Sahar, H. Rashid\",\"doi\":\"10.4236/abcr.2021.103010\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Objective: Breast cancer is a public health challenge on a global scale that is \\ncaused by environmental or genetic factors. Breast cancer is affecting both \\nmales and females, but there is still a lack of effective drugs with improved \\npotency and admissibility against breast cancer as many of the breast cancer \\ndrugs have severe side effects. Methods: The docking approach has been \\nused to find a new compound for breast \\ncancer with more efficacy and tolerance and with lesser side effects. A \\nligand-based pharmacophore approach has been generated for 39 anticancer \\ncompounds with significance for the development of new drugs. Result: Through docking, the approach found new lead compounds for breast \\ncancer. The proposed pharmacophore model in this study contains two HBAs and \\none HYD, one \\nhydrophobic domain and two Aromatic rings and the estimated distance range is minimum \\nto maximum of derived pharmacophore \\nfeatures. Conclusion: Based on \\nthis research, it is proposed that these two lead compounds may be able to be \\nused against EGFR in breast cancer. New compounds can be identified based on \\ncommon features in the Pharmacophore model. 3D pharmacophore triangle could be \\nused for further studies because this pharmacophore has better merging and in \\nthe future for more studies can suggest the same distance range of pharmacophore features as this pharmacophore.\",\"PeriodicalId\":67095,\"journal\":{\"name\":\"乳腺癌(英文)\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-06-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"乳腺癌(英文)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.4236/abcr.2021.103010\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"乳腺癌(英文)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4236/abcr.2021.103010","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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.