From Formamide to Purine: An Energetically Viable Mechanistic Reaction Pathway
文献类型：期刊论文
| 作者 | Wang, Jing3; Gu, Jiande1,3 ; Minh Tho Nguyen4; Springsteen, Greg2; Leszczynski, Jerzy3
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2013-02-28 |
| 卷号 | 117期号:8页码:2314-2320 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp311423q |
| 文献子类 | Article |
| 英文摘要 | A step-by-step mechanistic pathway following the transformation of formamide to purine through a five-membered ring intermediate has been explored by density functional theory computations The highlight of the mechanistic route detailed here is that the proposed pathway represents the simplest reaction pathway. All necessary reactants are generated from a single starting compound, formamide, through energetically viable reactions. Several important reaction steps are involved in this mechanistic route: formylation-dehydration, Leuckart reduction, five- and six-membered ring-closure, and deamination. On the basis of the study of noncatalytic pathways, catalytic water has been found to provide energetically viable step-by-step mechanistic pathways. Among these reaction steps, five-member ring-closure is the rate-determining step. The energy barrier (ca. 42 kcal/mol) of this rate-control step is somewhat lower than the rate-determining step (ca. 44 kcal/mol) for a pyrimidine-based pathway reported previously. The mechanistic pathway reported herein is less energetically demanding than for previously proposed routes to adenine. |
| WOS关键词 | PREBIOTIC SYNTHESIS ; HYDROGEN-CYANIDE ; CONTINUUM MODEL ; AB-INITIO ; ADENINE ; ORIGIN ; DENSITY ; LIFE ; CHEMISTRY ; CLUSTER |
| 资助项目 | NSF[00000000] ; NASA Astrobiology Program under the NSF Center for Chemical Evolution[CHE1004570] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000315707900010 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277725]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Gu, Jiande |
| 作者单位 | 1.Chinese Acad Sci, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med,Shanghai Inst Biol Sci, Shanghai 201203, Peoples R China; 2.Furman Univ, Dept Chem, Greenville, SC 29613 USA 3.Jackson State Univ, Dept Chem, Interdisciplinary Nanotox Ctr, Jackson, MS 39217 USA; 4.Katholieke Univ Leuven, Dept Chem, Louvain, Belgium; |
| 推荐引用方式 GB/T 7714 | Wang, Jing,Gu, Jiande,Minh Tho Nguyen,et al. From Formamide to Purine: An Energetically Viable Mechanistic Reaction Pathway[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(8):2314-2320. |
| APA | Wang, Jing,Gu, Jiande,Minh Tho Nguyen,Springsteen, Greg,&Leszczynski, Jerzy.(2013).From Formamide to Purine: An Energetically Viable Mechanistic Reaction Pathway.JOURNAL OF PHYSICAL CHEMISTRY B,117(8),2314-2320. |
| MLA | Wang, Jing,et al."From Formamide to Purine: An Energetically Viable Mechanistic Reaction Pathway".JOURNAL OF PHYSICAL CHEMISTRY B 117.8(2013):2314-2320. |
入库方式： OAI收割
来源：上海药物研究所
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