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中文摘要：
采用量子化学方法对目前发现的39种天然紫草萘醌类化合物的电离能（IP）、电子亲和势（EA）及羟基氢原子解离能（Bond dissociation energy, BDE）进行了理论研究, 并分析了上述物理量与羟基自由基清除活性之间的关系. 同时研究了5, 7及9位C及14, 16位氧的自旋密度及化合物电子亲和势（EA）对其活性的影响. 研究结果表明, 化合物侧链的增长及不饱和键的存在均可导致其BDE和IP值的减小, EA值的减小, 说明苯氧基自由基自旋密度的增大, 有助于其自由基清除活性的增大, 表明其抗肿瘤作用的增强. 而在支链上引入体积较大的官能团以及羟基和乙酰基, 会导致化合物的BDE和IP值的增大.
英文摘要：
A systematic theoretical investigation included 39 kinds natural alkannin derivatives were performed by means of quantum chemical computation method. The ionization potential（IP）, electronic affinity（EA） and bond disassociation energy（BDE） of the hydrogen atom in the hydroxyl（O—H） were calculated. The relationship between these physical quantities and the hydroxyl-free radical scavenging activities were analyzed, including the spin density of 5-, 7-, 9-site carbon in the compounds and O14, O16 oxygen, and the effect of EA of molecules on the antitumor activity. The research proves that introducing side chain and unsaturated bond will lead to the decrease of BDE, IP and EA values. All these changes will result in the increase of free radical scavenging activities, which shows that the effect of antineoplastic activity will become more obvious. While introducing large volume group into branch of side chain groups will increase of BDE and IP of the compounds.
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