The vascular endothelial growth factor (VEGF) and its receptor tyrosine kinases VEGFR-2 or kinase insertdomain receptor (KDR) have emerged as attractive targets for the design of novel anticancer agents. In the present work, molecular docking method combined with three dimensional quantitative structure-activity relationships (comparative molecular field analysis (CoMFA) and comparative molecular similarity indice analysis (CoMSIA)) to analyze the possible interactions between KDR and those derivatives which acted as selective inhibitors. The CoMFA and CoMSIA models gave a cross-validated coefficient Q2 of 0.713 and 0.549, non-cross-validated R2 values of 0.974 and 0.878, and predicted R2 values of 0.966 and 0.823, respectively. The 3D contour maps generated by the CoMFA and CoMSIA models were used to identify the key structural requirements responsible for the biological activity. The information obtained from 3D-QSAR and docking studies were very helpful to design novel selective inhibitors of KDR with desired activity and good chemical property.
宫颈癌是一种危害妇女健康的常见恶性肿瘤，发病率仅次于乳腺癌，其发生发展主要与高危型人乳头状瘤病毒（human papillomavirus，HPV）16和18型感染密切相关。因此，针对HPV研究、开发宫颈癌治疗性疫苗具有重要的临床意义。目前对于细胞毒T淋巴细胞（cytotoxic T lymphocyte，CTL）表位的多肽疫苗的研究日益深入。
