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对系列咪唑啉类α2A-肾上腺素能配体类似物进行MFA和CoMFA两种方法的定量构效关系研究。化合物的构象采用与α2A-肾上腺素能受体分子对接的最佳结合构象,计算结果表明,两种方法的计算结果有较好的一致性。MFA模型的r2和xv_r2分别为0.997和0.946,CoMFA模型的r2和xv_r2分别为0.999和0.580,两种方法得到的定量构效关系模型均有较好的拟合能力和预测能力,可用于对咪唑啉类α2A-肾上腺素能配体化合物进行虚拟筛选和活性评价。研究结果为进一步设计合成新的候选化合物提供理论依据。
Quantitative structure-activity relationship studies of MFA and CoMFA on a series of imidazoline α2A-adrenergic analogs. The conformation of the compound adopts the best conjugated conformation to docking with the α2A-adrenergic receptor molecule. The calculation results show that the calculated results of the two methods are in good agreement. R2 and xv_r2 of MFA model are 0.997 and 0.946 respectively, r2 and xv_r2 of CoMFA model are 0.999 and 0.580, respectively. The QSAR models obtained by the two methods have good fitting ability and predictive ability, Morpholins α2A-adrenergic ligand compounds were subjected to virtual screening and activity evaluation. The results provide a theoretical basis for further design and synthesis of new candidate compounds.