量子毒理学的理论依据、研究方法与未来发展
Quantum Toxicology: Theory Basis, Research Methods, Future Development
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摘要: 量子是现代物理的重要概念,是推动物质世界运动的基础。量子力学是研究微观粒子运动规律的学科,它主要研究原子、分子以及原子核和基本粒子的结构、性质的基础理论。所有生命系统都由微小的分子组成,而分子的性质由量子力学描述,量子现象在生命过程中发挥重要作用,这是量子毒理学的理论依据。本文介绍了量子毒理学的理论基础、研究方法和未来发展。Abstract: Quantum is an important concept of modern physics and the basis for promoting the movement of the material world. Quantum mechanics is the basic theory for studying the motion law of microscopic particles. It mainly studies the structure and properties of atoms, molecules, atomic nuclei and elementary particles. All life systems are composed of tiny molecules, and the properties of molecules are described by quantum mechanics. Quantum phenomena play an important role in the life process, which is the theoretical basis of quantum toxicology. This paper introduces theoretical basis, research method of quantum toxicology and its future development.
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Key words:
- quantum toxicology /
- research method /
- future development
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Mehra J. The Historical Development of Quantum Theory[M]. Springer, 1982:4-9 Asher P. Quantum Theory[M]. Kluwer Academic Pub, 1995:6-12 Manzetti S. Quantum Chemical Toxicology:Theory, Methods and Applications on Nanoparticles and Molecular Carcinogens[M]. LAP:LAMBERT Academic Publishing, 2011:23 Manzetti S. Quantum toxicology-A potential perspective in toxicology?[J]. Toxicology, 2011, 288(1-3):56-57 姜允申, 莫宝庆. 量子毒理学在药理学和毒理学上的潜在发展与应用[J]. 生态毒理学报, 2019, 14(6):322-324 Jiang Y S, Mo B Q. Potential development of quantum toxicology in pharmacology and toxicology[J]. Asian Journal of Ecotoxicology, 2019, 14(6):322-324(in Chinese)
Loew G H, Kurkjian E, Rebagliati M. Metabolism and relative carcinogenic potency of chloroethylenes:A quantum chemical structure-activity study[J]. Chemico-Biological Interactions, 1983, 43(1):33-36 Matta C F, Boyd R J. eds. The Quantum Theory of Atoms in Molecules (From Solid State to DNA and Drug Design)[M]. Kluwer Academic Pub, 1995:12 Hameroff S. Anesthesia consciousness and hydrophobic pockets:A unitary quantum hypothesis[J]. Toxicology Letters, 1998, 100-101:31-39 LoPachin R M, Gavin T, Geohagen B C, et al. Neurotoxic mechanisms of electrophilic type-2 alkenes:Soft-soft interactions described by quantum mechanical parameters[J]. Toxicologcial Sciences, 2007, 98(2):561-570 Kihlstrom J F, Cork R C. Consciousness and Anesthesia[M]. Wiley & Sons Ltd., 2007:11 Lewis-Bevan L, Little S B, Rabinowitz J R. Quantum mechanical studies of the structure and reactivities of the diol epoxides of benzo[c]phenanthrene[J]. Chemical Research in Toxicology, 1995, 8(4):499-505 Karelson M, Lobanov V S, Katritzky A R. Quantum-chemical descriptors in QSAR/QSPR studies[J]. Chemical Reviews, 1996, 96(3):1027-1044 刘洋. 取代苯类化合物对水生生物急性毒性的半经验量化计算研究[D]. 呼和浩特:内蒙古大学,2013:10-30 Liu Y. A semi-empirical quantum chemical computational study of acute toxicity of substituted benzene compounds to aquatic organisms[D]. Huhhot:Inner Mongolia University, 2013:10 -30(in Chinese)
Kostal J. Quantum Mechanics Approaches in Computational Toxicology[M]. Wiley & Sons Ltd., 2018:9-80 Goldblum A, Loew G H. Quantum chemical studies of anaerobic reductive metabolism of halothane by cytochrome P-450[J]. Chemico-Biological Interactions, 1980, 32(1-2):83-99 戴乾圜. 双区理论:致癌机理和致癌剂的非经验定量结构生理效应关系[M]. 北京:科学出版社, 2000:9-72 赵蔡斌, 闵锁田, 葛红光, 等. 用量子化学研究3-取代吲哚酮类化合物抗肿瘤活性的构效关系[J]. 计算机与应用化学, 2008, 25(1):90-92 Zhao C B, Min S T, Ge H G, et al. Study structure-activity relationship of 3-substituted indolin-2-ones antitumor activities on quantum chemistry[J]. Computers and Applied Chemistry, 2008, 25(1):90-92(in Chinese)
van Acker S A, de Groot M J, van den Berg D J, et al. A quantum chemical explanation of the antioxidant activity of flavonoids[J]. Chemical Research in Toxicology, 1996, 9:1305-1312 苏彦雷, 张骥, 蒋建勤, 等. 量子化学计算法分析蒙古黄芪中部分黄酮类化合物抗氧化作用机制[J]. 中国药科大学学报, 2011, 42(1):39-43 Su Y L, Zhang J, Jiang J Q, et al. Antioxidant mechanism analysis of some flavones from Astragalus membranaceus (Fish.) Bge. Var. mongholicus (Bge.) Hsiao by quantum chemistry[J]. Journal of China Pharmaceutical University, 2011, 42(1):39-43(in Chinese)
苏彦雷, 薛倩, 王文习, 等. 量子化学计算法分析5-氟尿嘧啶抗肿瘤作用机制[J]. 中南药学, 2016, 14(2):142-144 Su Y L, Xue Q, Wang W X, et al. Antitumor mechanism of 5-fluorouracil by quantum chemistry[J]. Central South Pharmacy, 2016, 14(2):142-144(in Chinese)
Ouyang Q, Wang L R, Mu Y, et al. Modeling skin sensitization potential of mechanistically hard-to-be-classified aniline and phenol compounds with quantum mechanistic properties[J]. B M C Pharmacology and Toxicology, 2014, 15:76 周慧, 王朝杰. 抗癌铂类药物的结构与性质的量子化学计算比较研究[C]//中国化学会第九届全国量子化学会议论文集. 桂林:中国化学会, 2005:352 吴子斌, 王立衡, 张文斌. 3种铂类化合物抗癌活性的量子化学计算研究[J]. 计算机与应用化学, 2012, 8:971 Enoch S J, Roberts D W. Predicting skin sensitization potency for Michael acceptors in the LLNA using quantum mechanics calculations[J]. Chemical Research in Toxicology, 2013, 26(5):767-774 吴加金. 梭曼等毒剂中毒老化速度的分子轨道理论分析[J]. 中国人民解放军军事医学科学院院刊, 1982(1):71-78 Reenu Vikas. Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna[J]. Journal of Molecular Graphics and Modelling, 2015, 61:89-101 LoPachin R M, Gavin T, Geohagen B C, et al. Neurotoxic mechanisms of electrophilic type-2 alkenes:Soft soft interactions described by quantum mechanical parameters[J]. Toxicological Sciences:An Official Journal of the Society of Toxicology, 2007, 98(2):561-570 Hameroff S. Anesthesia, consciousness and hydrophobic pockets-A unitary quantum hypothesis of anesthetic action[J]. Toxicology Letters, 1998, 100-101:31-39 Bím D, Navrátil M, Gutten O, et al. Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations:A Case of Glutamate CarboxypeptidaseⅡ[J]. The Journal of Physical Chemistry B, 2022, 126(1):132-143 -

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