[1]冯 惠,冯长君,王志荣.氟喹诺酮均三唑稠杂环类衍生物抗肿瘤活性理论研究[J].南京理工大学学报(自然科学版),2017,41(03):393.[doi:10.14177/j.cnki.32-1397n.2017.41.03.018]
 Feng Hui,Feng Changjun,Wang Zhirong.Theoretical research of antitumor activities of s-triazole fusedheterocycle derivatives of fluoroquinolone[J].Journal of Nanjing University of Science and Technology,2017,41(03):393.[doi:10.14177/j.cnki.32-1397n.2017.41.03.018]
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氟喹诺酮均三唑稠杂环类衍生物抗肿瘤活性理论研究()
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《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

卷:
41卷
期数:
2017年03期
页码:
393
栏目:
出版日期:
2017-06-30

文章信息/Info

Title:
Theoretical research of antitumor activities of s-triazole fusedheterocycle derivatives of fluoroquinolone
文章编号:
1005-9830(2017)03-0393-06
作者:
冯 惠1冯长君1王志荣2
1.徐州工程学院 化学化工学院,江苏 徐州 221111; 2.徐州医学院附属医院 心内科,江苏 徐州 221002
Author(s):
Feng Hui1Feng Changjun1Wang Zhirong2
1.School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221111,China; 2.Department of Cardiology,Affiliated Hospital of Xuzhou Medical College,Xuzhou 221002,China
关键词:
氟喹诺酮均三唑稠杂环类衍生物 中国仓鼠卵巢细胞 鼠白血病细胞 人白血病细胞 抗肿瘤活性 定量结构-活性相关性模型
Keywords:
s-triazole fused heterocycle derivative of fluoroquinolone Chinese hamster ovary mice leukemia cell human leukemic cell antitumor activity quantitative structure-activity relationship models
分类号:
R914; R979.1
DOI:
10.14177/j.cnki.32-1397n.2017.41.03.018
摘要:
为了探讨氟喹诺酮均三唑稠杂环类衍生物(FQTHs)体外抗肿瘤作用的微观机理,建立其对中国仓鼠卵巢细胞(CHO)、鼠白血病细胞(L1210)和人白血病细胞(HL60)等的体外抗肿瘤活性(Aj:AC、AL、AH)与量化参数Qt的定量结构-活性相关性(QSAR)模型。采用半经验计算法MOPAC-AM1计算15种化合物的量化参数(Qt,如EHOMO、ELUMO、μ、QCd、QNe、QOf、QF、QS等)。运用最佳变量子集回归方法建立FQTHs体外抗肿瘤活性的QSAR模型。AC的最佳三元线性回归模型的判定系数R2和逐一剔除法交叉验证系数R2cv分别为0.910和0.827,AL对应的R2和R2cv分别为0.874和0.815,AH对应的R2和R2cv分别为0.941和0.894。通过R2、R2adj、F、R2cv、VIF、AIC、FIT等检验证明上述模型具有稳健性和预测能力。模型显示QCd、QNe、QOf和μ直接影响15种化合物的生物活性。
Abstract:
Quantitative structure-activity relationships(QSAR)models of the antitumor activities(Aj:AC,ALand AH)and quantum chemical parameters Qt for Chinese hamster ovary(CHO),Mice leukemia cell(L1210),Human leukemic cell(HL60)are set up to study the antitumor mechanisms at the microscale of 15 s-triazole fused heterocycle derivatives of fluoroquinolone(FQTHs).The quantum chemical parameters(Qt,such as EHOMO,ELUMO,μ,QCd,QNe,QOf,QF and QS)of the above mentioned compounds are calculated using the MOPAC-AM1 method.The QSAR models of the antitumor activities for FQTHs are established using leaps-and-bounds regression.The correlation coefficients(R2)and leave-one-out(LOO)cross validation R2cv of the optimal three-parameter QSAR models are 0.910 and 0.827 for AC model,0.874 and 0.815 for AL model,0.941 and 0.894 for AH model,respectively.The QSAR models have both favorable robustness and good prediction capability by R2,R2adj,F,R2cv,VIF,AIC,FIT tests.The QSAR models mentioned above show that QCd,QNe,QOf and μ affect the antitumor activity directly.

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备注/Memo

备注/Memo:
收稿日期:2016-06-01 修回日期:2016-12-11
基金项目:国家自然科学基金(21075138); 结构化学国家重点实验室开放基金(20160028); 徐州工程学院科研项目(XKY2012307; XKY2013103)
作者简介:冯惠(1985-),女,讲师,主要研究方向:药物分子设计,E-mail:fenghuixzjs@163.com; 通讯作者:冯长君(1954-),教授,主要研究方向:物质构效学,E-mail:fengcjxznu@xznu.edu.cn。
引文格式:冯惠,冯长君,王志荣.氟喹诺酮均三唑稠杂环类衍生物抗肿瘤活性理论研究[J].南京理工大学学报,2017,41(3):393-398.
投稿网址:http://zrxuebao.njust.edu.cn
更新日期/Last Update: 2017-06-30