A 3D-QSAR study with energy of molecular orbitals on N-aminoidazoles
文献类型：期刊论文
| 作者 | Qiao, YX; Zhou, JJ |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2006-02-01 |
| 卷号 | 22期号:2页码:209-214 |
| 关键词 | N-aminoimidazoles inhibit the replication of HIV-1 3D-QSAR energy of molecular orbitals CoMFA MOPAC6/PM3 |
| ISSN号 | 1000-6818 |
| 其他题名 | Acta Phys.-Chim. Sin. |
| 中文摘要 | N-aminoimidazoles (NAIMs) can inhibit the replication of HIV-1 in three different modes. From a set of NAIM molecules with similar backbone, a 3D-QSAR model has been made by means of the comparative molecular field analysis (CoMFA) approach. Unlike common 3D-QSAR approaching, in PLS (partial least-squares) analysis we try to import the energy information of molecular orbitals into the model, in order to investigate the relationship between bio-activity and molecular orbital energies. The results show that several models were achieved, and the contribution of the energies of molecular orbitals reached to 21.7% in the combination model, especially the energy of the HOMO5 has the most contribution. |
| 英文摘要 | N-aminoimidazoles (NAIMs) can inhibit the replication of HIV-1 in three different modes. From a set of NAIM molecules with similar backbone, a 3D-QSAR model has been made by means of the comparative molecular field analysis (CoMFA) approach. Unlike common 3D-QSAR approaching, in PLS (partial least-squares) analysis we try to import the energy information of molecular orbitals into the model, in order to investigate the relationship between bio-activity and molecular orbital energies. The results show that several models were achieved, and the contribution of the energies of molecular orbitals reached to 21.7% in the combination model, especially the energy of the HOMO5 has the most contribution. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | INHIBITORS ; QSAR |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000235471100016 |
| 公开日期 | 2013-10-24 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3923]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, Beijing 100083, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Qiao, YX,Zhou, JJ. A 3D-QSAR study with energy of molecular orbitals on N-aminoidazoles[J]. ACTA PHYSICO-CHIMICA SINICA,2006,22(2):209-214. |
| APA | Qiao, YX,&Zhou, JJ.(2006).A 3D-QSAR study with energy of molecular orbitals on N-aminoidazoles.ACTA PHYSICO-CHIMICA SINICA,22(2),209-214. |
| MLA | Qiao, YX,et al."A 3D-QSAR study with energy of molecular orbitals on N-aminoidazoles".ACTA PHYSICO-CHIMICA SINICA 22.2(2006):209-214. |
入库方式： OAI收割
来源：过程工程研究所
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