腺苷钴胺辅助因子中的 Co-N 键裂解提前到谷氨酸变异酶和甲基丙二酰-CoA 变异酶过程中

IF 0.5 Q4 CHEMISTRY, MULTIDISCIPLINARY Chemistry Journal of Moldova Pub Date : 2023-12-01 DOI:10.19261/cjm.2023.1087
Tudor Spataru
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引用次数: 0

摘要

体内实验表明,谷氨酸变异酶和甲基丙二酰-CoA 变异酶过程中的腺苷钴胺辅助因子在启动酶过程之前会失去其二甲基苯并咪唑轴配体。对维生素 B12 活性形式加底物联合模型进行了完整的活性空间自洽场几何优化。这些联合模型包括腺苷钴胺素辅助因子、研究过程中活性底物的羧基负离子模型和组氨酸分子。在多构型自洽场分子轨道混合过程中,部分电子密度从最高占位的底物分子轨道转移到最低未占位的反键分子轨道上,这些轨道由 corrin 环和二甲基苯并咪唑配体的共同分子轨道组成。因此,在整个活性空间自洽场几何优化过程中,Co-N 轴键被永久拉长,直至完全断裂,二甲基苯并咪唑配体从中心钴原子和柯林环上完全移除。在所研究的过程中,腺苷钴胺辅助因子中 Co-N 键的裂解是在其活性底物和组氨酸分子的影响下无能障运行的。
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The Co-N bond cleavage in the adenosyncobalamin cofactor in advance to glutamate mutase and methylmalonyl-CoA mutase processes
The in vivo experiments show that the adenosylcobalamin cofactor in glutamate mutase and methylmalonyl-CoA mutase processes lose its dimethylbenzimidazole axial ligand before starting the enzymatic processes. Complete active space self-consistent field geometry optimization of the vitamin B12 active forms plus substrates joint models have been performed. These joint models include the adenosylcobalamin cofactor, the carboxyl negative ion model of the studied processes’ active substrates, and the histidine molecule. Partial electronic density is transferred from the highest occupied substrate molecular orbitals to the lowest unoccupied antibonding molecular orbitals, which consist of corrin ring and dimethylbenzimidazole ligand common molecular orbitals during the multi-configurational self-consistent field molecular orbital mixing process. As a result, the Co-N axial bond is permanently elongated during the complete active space self-consistent field geometry optimization until its complete rupture and until the removal of the dimethylbenzimidazole ligand from the central cobalt atom and the corrin ring is complete. The Co-N bond cleavage in the adenosylcobalamin cofactors in the studied processes is running as no energy barrier process under the influence of their active substrates and histidine molecule.
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来源期刊
Chemistry Journal of Moldova
Chemistry Journal of Moldova CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
0.90
自引率
20.00%
发文量
8
审稿时长
12 weeks
期刊介绍: "Chemistry Journal of Moldova. General, Industrial and Ecological Chemistry" seeks to publish experimental or theoretical research results of outstanding significance and timeliness in all fields of Chemistry, including Industrial and Ecological Chemistry. The main goal of this edition is strengthening the Chemical Society of Moldova, following development of research in Moldovan chemical institutions and promotion of their collaboration with international chemical community. Manuscripts are welcome from all countries.
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