Docking and Molecular Dynamics Calculations of Pyrrolidinone Analog MMK16 Bound to COX and LOX Enzymes
文献类型：期刊论文
| 作者 | Neophytou, N.3; Leonis, G.4; Stavrinoudakis, N.3; Simcic, M.2,5; Grdadolnik, S. Golic2,5; Papavassilopoulou, E.3; Michas, G.3; Moutevelis-Minakakis, P.3; Papadopoulos, M. G.4; Zing, M.1 |
| 刊名 | MOLECULAR INFORMATICS
 |
| 出版日期 | 2011-05 |
| 卷号 | 30期号:5页码:473-486 |
| 关键词 | Pyrrolidinone analogs Drug design Molecular dynamics LOX COX |
| ISSN号 | 1868-1743 |
| DOI | 10.1002/minf.201000131 |
| 文献子类 | Article |
| 英文摘要 | The new molecule 4-[(2S)-2-(1H-imidazol-1-yl-methyl)-5-oxotetrahydro-1H-pyrrol-1-yl]methylbenzenecarboxylic acid (MMK16) was found to have promising anti-inflammatory activity. This biological behavior of MMK16 triggered our interest to study its binding affinity using NMR spectroscopy in LOX and its docking and molecular dynamics (MD) properties in LOX and COX enzymes. The present NMR and docking binding studies not only rationalize the obtained biological results since in all three receptors MMK16 shows high affinity and scoring but also make it a potential dual LOX-5/COX-2 inhibitor. Thus, this class of molecules must be further investigated for discovering compounds possessing better biological activity and more lasting biological effect. |
| WOS关键词 | TERMINAL AROMATIC RESIDUE ; PROTEIN-BINDING SITES ; ANGIOTENSIN-II ; NONPEPTIDE ANTAGONISTS ; ANTIHYPERTENSIVE DRUGS ; BIOLOGICAL EVALUATION ; STRUCTURE ELUCIDATION ; COMPUTER-SIMULATION ; AT(1) ANTAGONIST ; ATOMIC CHARGES |
| 资助项目 | European Commission[FP7-REGPOT-2009-1] ; European Commission[245866] |
| WOS研究方向 | Pharmacology & Pharmacy ; Computer Science ; Mathematical & Computational Biology |
| 语种 | 英语 |
| WOS记录号 | WOS:000291602600008 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278535]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Neophytou, N. |
| 作者单位 | 1.Shanghai Inst Mat Med, DDDC, Shanghai, Peoples R China 2.EN FIST Ctr Excellence, SI-1000 Ljubljana, Slovenia; 3.Kapodistrian Univ Athens, Athens 15784, Greece; 4.Natl Hellen Res Fdn, Inst Organ & Pharmaceut Chem, Athens, Greece; 5.Natl Inst Chem, Lab Biomol Struct, SI-1001 Ljubljana, Slovenia; |
| 推荐引用方式 GB/T 7714 | Neophytou, N.,Leonis, G.,Stavrinoudakis, N.,et al. Docking and Molecular Dynamics Calculations of Pyrrolidinone Analog MMK16 Bound to COX and LOX Enzymes[J]. MOLECULAR INFORMATICS,2011,30(5):473-486. |
| APA | Neophytou, N..,Leonis, G..,Stavrinoudakis, N..,Simcic, M..,Grdadolnik, S. Golic.,...&Mavromoustakos, T..(2011).Docking and Molecular Dynamics Calculations of Pyrrolidinone Analog MMK16 Bound to COX and LOX Enzymes.MOLECULAR INFORMATICS,30(5),473-486. |
| MLA | Neophytou, N.,et al."Docking and Molecular Dynamics Calculations of Pyrrolidinone Analog MMK16 Bound to COX and LOX Enzymes".MOLECULAR INFORMATICS 30.5(2011):473-486. |
入库方式： OAI收割
来源：上海药物研究所
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