原子与分子物理学报2017，Vol.34Issue(6)：990-996,7.DOI:10.3969/j.issn.1000-0364.2017.06.002
应用CoMFA研究抗菌肽的三维定量构效关系
3 D-QSAR study on antimicrobial peptides by CoMFA method
摘要
Abstract
The three-dimensional quantitative stuctures-activity relationship ( 3 D -QSAR ) of antimicrobial peptides was studied by comparative molecular field analysis ( CoMFA) method, and the stability and predictive ability of the 3 D-QSAR model were established. The results show that the 3 D-QSAR model has a great pre-diction for antimicrobial peptides (nine AMPs:correlation coefficient q2 =0. 537, non-cross-validation corre-lation coefficient r2 =0. 961, predicted values versus experimental ones of external samples Q2ext =0. 883; four-teen AMPs:q2 =0. 502, r2 =0. 718, Q2ext =0. 645;eighteen AMPs:q2 =0. 550, r2 =0. 967, Q2ext =0. 989). The counter map not only explains the relationship between peptides structure and activity, but also provides the basis for antimicrobial peptides further research.关键词
比较分子场分析(CoMFA)/三维定量构效关系(3D-QSAR)/抗菌九肽/抗菌十四肽/抗菌十八肽Key words
CoMFA/3 D-QSAR/Antimicrobial Peptides分类
化学化工引用本文复制引用
仝建波,江国艳,李园园,李康楠..应用CoMFA研究抗菌肽的三维定量构效关系[J].原子与分子物理学报,2017,34(6):990-996,7.基金项目
国家自然科学基金(21475081) （21475081）
陕西省自然科学基础研究计划(2015JM2057) （2015JM2057）
陕西科技大学研究生创新基金 （）
