本文關(guān)鍵詞：萜類驅(qū)避化合物與引誘物締合作用對驅(qū)避活性影響的定量計算　出處：《江西農(nóng)業(yè)大學》2013年碩士論文　論文類型：學位論文

  更多相關(guān)文章： 萜類 蚊蟲驅(qū)避物 引誘物 締合作用 驅(qū)避活性 影響

【摘要】：蚊蟲是主要的衛(wèi)生媒介害蟲之一,可以傳播多種致命疾病,嚴重危害人類健康,因此蚊蟲防治一直以來都是有害生物防治的重要任務(wù)。蚊蟲驅(qū)避劑對蚊蟲具有良好的驅(qū)避能力,且使用方便安全,但其作用機理仍然沒有明確的定論。驅(qū)避化合物與引誘物締合作用對驅(qū)避活性具有重要影響,但相關(guān)研究非常薄弱。本研究以22個萜類驅(qū)避化合物和5種主要引誘物(乳酸、氨、1-辛烯-3-醇、甲酸和碳酸)為研究對象,探究萜類驅(qū)避化合物與主要蚊蟲引誘物的締合作用,并研究這種締合作用對蚊蟲驅(qū)避活性的影響,以期為蚊蟲驅(qū)避作用機理的揭示尋找新的理論依據(jù)。本文的研究過程和結(jié)果如下：借助理論計算的的方法研究驅(qū)避化合物與主要引誘物物締合作用的強度和形式。利用Gaussian View 4.1、Gaussian 03 W和AMPAC軟件進行結(jié)構(gòu)構(gòu)建和優(yōu)化。結(jié)構(gòu)優(yōu)化結(jié)束后,獲得鍵長、鍵角等幾何參數(shù)；通過計算相互作用前后能量變化,獲得締合能量。結(jié)果表明：22個萜類驅(qū)避化合物和5種主要引誘物之間存在一定強度的締合作用,可形成穩(wěn)定的締合體,相互作用的形式主要為氫鍵。乳酸、甲酸和碳酸由于分子內(nèi)羰基的影響,導致它們與驅(qū)避化合物相互作用的強度要高于氨和1-辛烯-3-醇與驅(qū)避化合物的相互作用。乳酸、氨和碳酸由于分子內(nèi)有多個可以參與氫鍵相互作用的羥基或碳氫基團,導致它們與驅(qū)避化合物相互作用的形式要多于1-辛烯-3-醇和甲酸。借助定量構(gòu)效關(guān)系計算方法研究締合作用對驅(qū)避活性的影響。利用AMPAC和CODESSA 2.7.10計算驅(qū)避化合物自身結(jié)構(gòu)描述符、締合體結(jié)構(gòu)描述符及特征區(qū)域描述符。應用啟發(fā)式回歸從這些描述符中篩選與驅(qū)避活性顯著相關(guān)的描述符,以萜類驅(qū)避化合物對白蚊伊蚊Aedes albopictus的校正驅(qū)避率的對數(shù)值為活性數(shù)據(jù),建立描述符與驅(qū)避活性的定量構(gòu)效關(guān)系(quantitative structure-activity relationship, QSAR)模型,模型的穩(wěn)定性采用“留一法”交叉檢驗和3重內(nèi)部檢驗進行驗證。結(jié)果表明：在獲得的5個理想的QSAR模型中,有3個“三描述符模型”,2個“四描述符模型”,相關(guān)系數(shù)都在0.9以上。模型檢驗顯示,5個模型都具有良好的穩(wěn)定性。分析建模的描述符可知,任意一個模型中至少有一個描述符是來至締合體或特征區(qū)域,意味著締合體或特征區(qū)域的結(jié)構(gòu)與驅(qū)避活性顯著相關(guān),對這些描述符的含義進行分析,可以推測締合體的形狀、構(gòu)象、自旋性質(zhì)以及締合部位的靜電能對驅(qū)避活性存在顯著影響。綜上所述,萜類驅(qū)避化合物與5種引誘物(L-乳酸、氨、1-辛烯-3-醇、甲酸和碳酸)之間存在一定強度的分子間氫鍵作用,這種作用可以對驅(qū)避活性產(chǎn)生顯著影響。
[Abstract]:Mosquitoes are one of the major health vector pests, which can spread many deadly diseases and seriously harm human health. Therefore, mosquito control has always been an important task of pest control. Mosquito repellent has good repellent ability to mosquitoes, and its use is convenient and safe. However, there is still no clear conclusion on the mechanism of its action. The association of repellent compounds with attractant has an important effect on repellent activity. In this study, 22 terpenoid repellent compounds and 5 main attractants (lactic acid, ammonia 1-octene-3-ol, formic acid and carbonic acid) were studied. To explore the association of terpene repellent compounds with the main mosquito attractant and to study the effect of this association on repellent activity of mosquitoes. In order to find a new theoretical basis for revealing the mechanism of repellent action of mosquitoes, the research process and results of this paper are as follows:. The strength and form of association between repellent compounds and main attractants were studied by means of theoretical calculation. Gaussian View 4.1 was used. Gaussian 03 W and AMPAC are used to construct and optimize the structure. After the structure optimization is finished, the geometric parameters such as bond length and bond angle are obtained. The association energy was obtained by calculating the energy changes before and after the interaction. The results showed that there was a strong association between 22 terpenoid repellent compounds and 5 main attractants, which could form a stable association. The main forms of interaction are hydrogen bonds. Lactic acid formic acid and carbonic acid are affected by intramolecular carbonyl groups. As a result, their interaction with repellent compounds is stronger than that of ammonia and 1-octene-3-ol with repellent compounds. Ammonia and carbonic acid have many hydroxyl or hydrocarbon groups within the molecule that can participate in the hydrogen bond interaction. As a result, they interact with repellent compounds in more forms than 1-octene-3-alcohols and formic acid. The effect of association on repellent activity is studied by means of quantitative structure-activity relationship calculation. AMPAC and COD are used to study the effect of association on repellent activity. ESSA. 2.7.10 calculation of the structure descriptor of the repellent compound itself. Association structure descriptors and feature region descriptors. Heuristic regression was applied to screen descriptors from these descriptors that were significantly related to repellent activity. The logarithmic values of the corrected repellent rate of terpenoid repellent compound to Aedes albopictus of Aedes albopictus were used as the activity data. The quantitative structure-activity relationship between descriptors and repellent activity was established. QSAR) model, the stability of the model is verified by "left one method" cross test and triple internal test. The results show that: in the obtained five ideal QSAR models. There are three "three descriptor models" and two "four descriptor models" with correlation coefficients above 0.9. The model tests show that all the five models have good stability. In any model, at least one descriptor is from association or feature region, which means that the structure of association or feature region is significantly related to repellent activity, and the meaning of these descriptors is analyzed. It can be inferred that the shape, conformation, spin properties and electrostatic energy of association sites have significant effects on repellent activity. In conclusion, terpene repellent compounds and five attractants, L-lactic acid, ammonia. There is a strong intermolecular hydrogen bond between 1-octene-3-ol, formic acid and carbonic acid, which has a significant effect on repellent activity.
【學位授予單位】：江西農(nóng)業(yè)大學
【學位級別】：碩士
【學位授予年份】：2013
【分類號】：TQ453.2;R184.31

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