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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Molecular basis of the low activity of antitumor anthracenediones, mitoxantrone and ametantrone, in oxygen radical generation catalyzed by NADH dehydrogenase. Enzymatic and molecular modelling studies.
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Molecular basis of the low activity of antitumor anthracenediones, mitoxantrone and ametantrone, in oxygen radical generation catalyzed by NADH dehydrogenase. Enzymatic and molecular modelling studies.

机译：在NADH脱氢酶催化的氧自由基产生中，抗肿瘤蒽二酮，米托蒽醌和金刚烷酮低活性的分子基础。酶和分子建模研究。

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摘要

Synthetic antitumor anthracenedione drugs, in contrast to anthracycline antibiotics, are ineffective in free radical formation in NADH dehydrogenase system. Our results have indicated that neither the reduction potential nor the side chain conformation and the energies of border orbitals (HOMO and LUMO) determine the ability of anthracenediones to stimulate reactive oxygen species formation in NADH dehydrogenase system. It was shown that the distribution of the molecular electrostatic potential (MEP), around the quinone system was crucial for this ability. We have found for non-stimulating anthracenediones that the clouds of positive MEP cover the quinone carbon atoms while for agents effective in stimulating reactive oxygen species formation the clouds of negative MEP cover continuously the aromatic core together with the quinone system.
机译：与蒽环类抗生素相比，合成的抗肿瘤蒽二酮类药物在NADH脱氢酶系统中自由基形成无效。我们的结果表明，还原电位或侧链构象以及边界轨道的能量（HOMO和LUMO）都不能决定蒽二酮刺激NADH脱氢酶系统中活性氧形成的能力。结果表明，醌体系周围的分子静电势（MEP）的分布对该功能至关重要。我们发现，对于非刺激性蒽酮类化合物，正MEP的云层覆盖了醌碳原子，而对于有效刺激活性氧形成的试剂，负MEP的云层则连续覆盖了芳族核和醌体系。

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