金莲花碱的潜在作用靶标预测及分子对接研究  

Potential targets prediction and molecule docking study of Trolline

作　　者：梁经纬[1] 孙琦[1] 赵楠[1] 闫心丽[2] 李佐静[2] 孟繁浩[1] 

机构地区：[1]中国医科大学药学院,辽宁沈阳110122 [2]沈阳药科大学医疗器械学院,辽宁沈阳110016

出　　处：《计算机与应用化学》2016年第7期800-802,共3页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(81274182;81303315)

摘　　要：利用Pharm Mapper sever的药效团匹配方法对金莲花碱(trolline)的潜在作用靶标进行筛选,虚拟筛选得到的靶标所涉及的疾病与实验报道的金莲花碱的抗菌活性一致。进而利用分子对接技术对金莲花碱与潜在靶标的作用模式进行了研究,发现它们在形状、电负性和疏水性方面匹配良好,能有效抑制靶标的活性。本研究结果表明,Pharm Mapper sever的药效团匹配和分子对接方法可作为预测药物潜在靶标的有效手段,为探讨金莲花碱的分子机制提供线索,并为深入揭示金莲花碱抗菌活性的分子机制提供新思路。In this research, PharmMapper Server was used to identify potential targets of Trolline according to pharmacophore matching method. The predicted potential targets of Trolline were consistent with the pharmacological effects which had been reported. Molecule docking study was used to explore the binding mode between methionine amino peptidase 2 and Trolline. The docking results indicated that they were matched well in terms of structure, electronegativity and hydrophobicity. It shows that PharmMapper and molecule docking can be used as effective methods for potential targets prediction of nature products. The potential targets of Trolline confirmed, which provide clues to explore the molecular mechanisms of Trolline and provide new ideas for further reveal the molecular mechanism of Trolline in antibacterial effect.

关 键 词：金莲花碱 作用靶标 PHARM Mappersever 分子对接 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]