QSAR Study on Insect Neuropeptide Potencies Based on a Novel Set of Parameters of Amino Acids by Using OSC-PLS Method

The potencies of natural adipokinetic hormones and synthetic variants (short peptides) have been obtained in Locusta migratoria. This short peptides (a total of sixty-nine analogues) data was used to construct the mathematical models of the hormone potencies. The sequence variations of amino acids in both natural and artificial adipokinetic hormone analogues were characterized by using a set of descriptors proposed in our laboratory, then QSAR models were developed successfully by using orthogonal signal correction combines with partial least squares (OSC-PLS) method. The cross validation correlation coefficients (Q 2) were up to 0.942. The results show that the descriptors proposed in this study will be useful in structure characterization and activity prediction of biological molecules.