Quantitative Structure-Activity Relationships of the Trisubstitued Triazines Bearing Aminopyrimidine Group
文献类型：期刊论文
| 作者 | Bi, Hui-Min1; Hu, Jun-Ping1; Chai, Xing-Quan1; Li, Shu-Xian1; Li, Qing1; Dong, Chun-Hua1,2 |
| 刊名 | ASIAN JOURNAL OF CHEMISTRY
 |
| 出版日期 | 2013-11-01 |
| 卷号 | 25期号:15页码:8407-8410 |
| 关键词 | Triazine Derivatives Antibacterial Activity Structure-activity Relationships Quantum Chemistry |
| ISSN号 | 0970-7077 |
| 英文摘要 | The quantum study of the trisubstitued triazines bearing aminopyrimidine group was calculated by Gaussian 03 program. The energies, main composition and proportion of the frontier orbitals and electron density were analyzed. The study found that there exists correlation between the antibacterial activity of the trisubstitued triazines bearing aminopyrimidine group and energy. It was found that the C(3) and C(4) atoms were the active sites. In order to get the regression equation, the correlation analysis was done between some characteristic parameters of the compound and the experiental parameters of antimicrobial activity and good parameters were selected for the linear regression. The result shows that the total energy of compound (E-tot), molecular weight (M), hydrophobic parameter (log P) are the main influencing factors for the antibacterial activity of the compound and when the log P is in the 0 similar to 3.881 interval. |
| 语种 | 英语 |
| WOS记录号 | WOS:000325204200038 |
| 出版者 | ASIAN JOURNAL OF CHEMISTRY |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/53585]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Bi, Hui-Min |
| 作者单位 | 1.Handan Coll, Handan Key Lab Organ Small Mol Mat, Handan 056002, Hebei, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Bi, Hui-Min,Hu, Jun-Ping,Chai, Xing-Quan,et al. Quantitative Structure-Activity Relationships of the Trisubstitued Triazines Bearing Aminopyrimidine Group[J]. ASIAN JOURNAL OF CHEMISTRY,2013,25(15):8407-8410. |
| APA | Bi, Hui-Min,Hu, Jun-Ping,Chai, Xing-Quan,Li, Shu-Xian,Li, Qing,&Dong, Chun-Hua.(2013).Quantitative Structure-Activity Relationships of the Trisubstitued Triazines Bearing Aminopyrimidine Group.ASIAN JOURNAL OF CHEMISTRY,25(15),8407-8410. |
| MLA | Bi, Hui-Min,et al."Quantitative Structure-Activity Relationships of the Trisubstitued Triazines Bearing Aminopyrimidine Group".ASIAN JOURNAL OF CHEMISTRY 25.15(2013):8407-8410. |
入库方式： OAI收割
来源：化学研究所
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