From a quantum chemistry standpoint,the impact of the structural properties of the compounds on activated carbon’s adsorption ability was specifically investigated.The compounds whose adsorption behavior followed the...From a quantum chemistry standpoint,the impact of the structural properties of the compounds on activated carbon’s adsorption ability was specifically investigated.The compounds whose adsorption behavior followed the Langmuir isotherm model were selected as the research objects.An optimal quantitative structure-activity relationship(QSAR)model was built by using the multiple linear regression(MLR)method,with the saturation adsorption capacity Q_(m) from the Langmuir adsorption isotherm as the response variable and the structural parameters of 50 organic compounds as independent variables.The results show that the optimal model exhibits good stability,reliability and robustness,with a regression coefficient R^(2)of 0.88,an adjusted regression coefficient R_(adj)^(2) of 0.87,an internal validation coefficient q^(2) of 0.81,and an external validation coefficient Q_(ext)^(2) of 0.68.The variables included in the optimal model indicate that the polarity of the molecule,the molecular potential energy,and the stability and bonding strength of the organic compound are the main factors affecting the adsorption on activated carbon.The results provide key information for predicting the adsorption capacity of organic compounds on activated carbon and offer a theoretical reference for adsorption treatment in water environments.展开更多
探讨扎那米韦类衍生物对禽流感病毒神经氨酸酶(NA)的抑制作用,为新的NA抑制剂的研发和设计提供有用的结构信息,进而对流感病毒的新药研发产生一定的积极意义.首先,选取22个扎那米韦类的合成化合物为配体,与PDB(protein data bank)数据...探讨扎那米韦类衍生物对禽流感病毒神经氨酸酶(NA)的抑制作用,为新的NA抑制剂的研发和设计提供有用的结构信息,进而对流感病毒的新药研发产生一定的积极意义.首先,选取22个扎那米韦类的合成化合物为配体,与PDB(protein data bank)数据库中下载的3BEQ受体蛋白进行对接.然后,采用CoMFA和CoMSIA方法建立3D-QSAR预测模型,其中,CoMFA和CoMSIA模型的交叉验证系数q^(2)分别为0.599和0.592,非交互验证相关系数R^(2)分别为0.999和0.775,这一结果表明2种模型都具有良好的预测能力.最后,根据对接结果和3D-QSAR模型的预测分析,设计得到2种对禽流感病毒抑制活性更高的分子.展开更多
基金National Natural Science Foundation of China(No.21876025)National Key R&D Program of China(No.2023YFC3207204)Shanghai Municipal Education Commission Artificial Intelligence-Enabled Scientific Research Plan,China(No.SMEC-AI-DHUZ-07)。
文摘From a quantum chemistry standpoint,the impact of the structural properties of the compounds on activated carbon’s adsorption ability was specifically investigated.The compounds whose adsorption behavior followed the Langmuir isotherm model were selected as the research objects.An optimal quantitative structure-activity relationship(QSAR)model was built by using the multiple linear regression(MLR)method,with the saturation adsorption capacity Q_(m) from the Langmuir adsorption isotherm as the response variable and the structural parameters of 50 organic compounds as independent variables.The results show that the optimal model exhibits good stability,reliability and robustness,with a regression coefficient R^(2)of 0.88,an adjusted regression coefficient R_(adj)^(2) of 0.87,an internal validation coefficient q^(2) of 0.81,and an external validation coefficient Q_(ext)^(2) of 0.68.The variables included in the optimal model indicate that the polarity of the molecule,the molecular potential energy,and the stability and bonding strength of the organic compound are the main factors affecting the adsorption on activated carbon.The results provide key information for predicting the adsorption capacity of organic compounds on activated carbon and offer a theoretical reference for adsorption treatment in water environments.
文摘探讨扎那米韦类衍生物对禽流感病毒神经氨酸酶(NA)的抑制作用,为新的NA抑制剂的研发和设计提供有用的结构信息,进而对流感病毒的新药研发产生一定的积极意义.首先,选取22个扎那米韦类的合成化合物为配体,与PDB(protein data bank)数据库中下载的3BEQ受体蛋白进行对接.然后,采用CoMFA和CoMSIA方法建立3D-QSAR预测模型,其中,CoMFA和CoMSIA模型的交叉验证系数q^(2)分别为0.599和0.592,非交互验证相关系数R^(2)分别为0.999和0.775,这一结果表明2种模型都具有良好的预测能力.最后,根据对接结果和3D-QSAR模型的预测分析,设计得到2种对禽流感病毒抑制活性更高的分子.
