(Salen)Mn(Ⅲ) Compound as a Nonpeptidyl Mimic of Catalase: Theoretical Study of the Reaction Mechanism and Comparison with (Salen)Mn Catalyzed Epoxidation Activities

机译：（Salen）Mn（Ⅲ）化合物作为过氧化氢酶的非肽模拟物：反应机理的理论研究及与（Salen）Mn催化环氧化活性的比较

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Catalase mimics can be used as therapeutic agents against oxidative stress in treatment of many diseases including Alzheimer's disease, stroke, heart disease, aging and cancer. (Salen)Mn(Ⅲ) compounds have been proven to be promising as synthetic antioxidants that, in particular, dismutate H_2O_2 resulting in two water molecules and oxygen. For the first time we have performed quantum chemical investigation of catalase activity of (salen)Mn(Ⅲ) biominetic compound using the DFT method. A ping-pong mechanism approach has been considered to describe the dismutation reaction. Part Ⅰ of the reaction -oxidation of the metal atom of the catalyst—can be done quite effectively at the Mn catalytic center. To act as catalytic scavengers of hydrogen peroxide, the oxomanganese salen complexes have to be deoxidized during part Ⅱ of the reaction. Two possible reaction routes for the second part of the reaction: the top and the side substrate approach routes are discussed. Our findings could be the starting point for improvement of salen-manganese therapeutic and catalytic properties.

机译：过氧化氢酶模拟物可以用作抗氧化应激的治疗剂，用于治疗许多疾病，包括阿尔茨海默氏病，中风，心脏病，衰老和癌症。（Salen）Mn（Ⅲ）化合物已被证明是有前途的合成抗氧化剂，尤其是使H_2O_2发生歧化，产生两个水分子和一个氧。我们首次使用DFT方法对（salen）Mn（Ⅲ）生物碱化合物的过氧化氢酶活性进行了量子化学研究。已经考虑使用乒乓机制方法来描述歧化反应。反应的第一部分-催化剂的金属原子的氧化-可以在Mn催化中心非常有效地完成。为了充当过氧化氢的催化清除剂，在反应的第二部分中，必须将氧锰salen配合物脱氧。对于反应的第二部分，讨论了两种可能的反应路线：顶部和侧基进料路线。我们的发现可能是改善Salen-锰治疗和催化性能的起点。

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《NSTI Nanotechnology Conference and Trade Show(NSTI Nanotech 2005) vol.1; 20050508-12; Anaheim,CA(US)》|2005年|P.19-22|共4页
会议地点 AnaheimCA(US)
作者
Yuri G. Abashkin; Stanley K. Burt;
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作者单位

Advanced Biomedical Computing Center, SAIC-Frederick, Inc., National Cancer Institute at Frederick, P.O. Box B, Frederick, Maryland 21702-1201, USA;

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会议组织
原文格式 PDF
正文语种 eng
中图分类特种结构材料;生物工程学（生物技术）;
关键词
catalase mimic; biomimetics; antioxidants; (salen)Mn; DFT;

机译：过氧化氢酶模拟物;仿生物;抗氧化剂;（salen）Mn; DFT;

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专利

1. (salen)Mn-III compounds as nonpeptidyl mimics of catalase. Mechanism-based tuning of catalase activity: A theoretical study [J] . Abashkin YG, Burt SK Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2005,第5期

机译：（salen）Mn-III化合物作为过氧化氢酶的非肽基模拟物。基于机制的过氧化氢酶活性调节：理论研究
2. (salen)Mn-III compounds as nonpeptidyl mimics of catalase. Mechanism-based tuning of catalase activity: A theoretical study [J] . Abashkin YG, Burt SK Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2005,第5期

机译：（salen）Mn-III化合物作为过氧化氢酶的非肽基模拟物。基于机制的过氧化氢酶活性调节：理论研究
3. (Salen)Mn(III) Compound as a Nonpeptidyl Mimic of Catalase: DFT Study of the Metal Oxidation by a Peroxide Molecule [J] . Yuri G. Abashkin, Stanley K. Burt The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2004,第8期

机译：（Salen）Mn（III）化合物作为过氧化氢酶的非肽基模拟物：过氧化物分子对金属氧化的DFT研究
4. (Salen)Mn(Ⅲ) Compound as a Nonpeptidyl Mimic of Catalase: Theoretical Study of the Reaction Mechanism and Comparison with (Salen)Mn Catalyzed Epoxidation Activities [C] . Yuri G. Abashkin, Stanley K. Burt, Nano Science and Technology Institute(NSTI) NSTI Nanotechnology Conference and Trade Show . 2005

机译：（Salen）Mn（Ⅲ）化合物作为过氧化氢酶的非肽基模拟物：反应机理的理论研究和（盐）催化环氧化活性的比较
5. THEORETICAL STUDIES OF ORGANIC REACTION MECHANISMS USING MNDO AND MINDO/3 (SULFUR, CYCLOBUTYL CATION, CYCLOPROPYL CARBINYL). [D] . REYNOLDS, CHARLES HOWARD. 1984

机译：使用MNDO和MINDO / 3（硫，环丁基阳离子，环丙基羧基）进行有机反应机理的理论研究。
6. (Salen)Mn(III) Catalyzed Asymmetric Epoxidation Reactions by Hydrogen Peroxide in Water: A Green Protocol [O] . Francesco Paolo Ballistreri, Chiara M. A. Gangemi, Andrea Pappalardo, 2016

机译：过氧化氢在水中的（Salen）Mn（III）催化不对称环氧化反应：绿色方案
7. (Salen)Mn(III) Compound as a Nonpeptidyl Mimic of Catalase: DFT Study of the Metal Oxidation by a Peroxide Molecule [O] . -1

机译：（Salen）Mn（III）化合物作为过滤酶的非肽基模拟物：过氧化物分子的金属氧化的DFT研究

(Salen)Mn(Ⅲ) Compound as a Nonpeptidyl Mimic of Catalase: Theoretical Study of the Reaction Mechanism and Comparison with (Salen)Mn Catalyzed Epoxidation Activities

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