A new set of descriptors,HSEHPCSV (component score vector of hydrophobic,steric,and electronic properties together with hydrogen bonding contributions),were derived from principal component analyses of 95 physicochemical variables of 20 natural amino acids separately according to different kinds of properties described,namely,hydrophobic,steric,and electronic properties as well as hydrogen bonding contributions. HSEHPCSV scales were then employed to express structures of angiotensin-converting enzyme inhibitors,bitter tasting thresholds and bactericidal 18 peptide,and to construct QSAR models based on partial least square (PLS). The results obtained are as follows:the multiple correlation coefficient (R2cum) of 0.846,0.917 and 0.993,leave-one-out cross validated Q2cum of 0.835,0.865 and 0.899,and root-mean-square error for estimated error (RMSEE) of 0.396,0.187and 0.22,respectively. Satisfactory results showed that,as new amino acid scales,data of HSEHPCSV may be a useful structural expression methodology for the studies on peptide QSAR (quantitative structure-activity relationship) due to many advantages such as plentiful structural information,definite physical and chemical meaning and easy interpretation.
Study on the quantitative structure-activity relationship (QSAR) of 26 compounds, N-[5-(2-furanyl)-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted-5-(2-furanyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-ones, with three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was carried out. SMR-PLS QSAR models have been created and good correlation coefficients and cross-validated correlation coefficients were obtained. The result shows that the models have good prediction capability and favorable stability and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.
