来自锌数据库的HER-2抑制剂作为抗癌药物的分子对接分析。
Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents.
作者信息
Sait Khalid Hussain Wali, Mashraqi Mutaib, Khogeer Asim Abdulaziz, Alzahrani Othman, Anfinan Nisreen M, Sait Hesham Khalid, Almutairi Abdulrahman, Alam Qamre
机构信息
Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia.
Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia.
出版信息
Bioinformation. 2020 Nov 30;16(11):882-887. doi: 10.6026/97320630016882. eCollection 2020.
The human epidermal growth factor (HER2) is a transmembrane receptor that is highly expressed in breast cancer and in different other cancers. Therefore, it is of interest to identify the new HER2 inhibitors from a selected 300 compounds in the ZINC database. The top two hit compounds (ZINC000014780728 (-11.0 kcal/mol) and ZINC000014762512 (-10.8 kcal/mol)) showed a high affinity with HER2 relative to the reference compound (lapatinib (-10.2 kcal/mol)) for further consideration.
人表皮生长因子（HER2）是一种跨膜受体，在乳腺癌和其他多种癌症中高度表达。因此，从ZINC数据库中挑选出的300种化合物里鉴定新的HER2抑制剂很有意义。相对于参考化合物拉帕替尼（-10.2千卡/摩尔），排名前两位的命中化合物（ZINC000014780728（-11.0千卡/摩尔）和ZINC000014762512（-10.8千卡/摩尔））与HER2表现出高亲和力，值得进一步研究。
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