A new set of amino acid descriptors and its application in peptide QSARs.
In this work, a new set of amino acid descriptors, i.e., VHSE (principal components score Vectors of Hydrophobic, Steric, and Electronic properties), is derived from principal components analysis (PCA) on independent families of 18 hydrophobic properties, 17 steric properties, and 15 electronic properties, respectively, which are included in total 50 physicochemical variables of 20 coded amino acids. Using the stepwise multiple regression (SMR) method combined with partial least squares (PLS), the VHSE scales are then applied to QSAR studies of bitter-tasting dipeptides (BTD), angiotensin-converting enzyme (ACE) inhibitors, and bradykinin-potentiating pentapeptides (BPP). To validate the predictive power of resulting models, external validation are also performed. A comparison of the results to those obtained with z scores and other two-dimensional (2D) or three-dimensional(3D) descriptors shows that the VHSE scales are comparable for parameterizing the structural variability of the peptide series.
Mei
Hu
H
College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400044 People's Republic of China.
Liao
Zhi H
ZH
Zhou
Yuan
Y
Li
Shengshi Z
SZ
D000595:Amino Acid Sequence; D000596:Amino Acids / Q000737:chemistry*; D000806:Angiotensin-Converting Enzyme Inhibitors / Q000494:pharmacology; D001920:Bradykinin / Q000031:analogs & derivatives / Q000494:pharmacology; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D016018:Least-Squares Analysis; D015394:Molecular Structure; D010455:Peptides / Q000737:chemistry* / Q000494:pharmacology; D011237:Predictive Value of Tests; D025341:Principal Component Analysis; D017433:Protein Structure, Secondary; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D015203:Reproducibility of Results; D013329:Structure-Activity Relationship; D014665:Vasodilator Agents / Q000494:pharmacology
D000596:Amino Acids; D000806:Angiotensin-Converting Enzyme Inhibitors; D010455:Peptides; D014665:Vasodilator Agents; D001920:Bradykinin