New 3D amino acid structure descriptors and its application to the polypeptide QSAR.
- Author:
Jun-jie DING
1
;
Xiao-qin DING
;
Li-feng ZHAO
;
Ji-sheng CHEN
Author Information
- Publication Type:Journal Article
- MeSH: Amino Acid Sequence; Amino Acids; chemistry; Angiotensin-Converting Enzyme Inhibitors; pharmacology; Bradykinin; pharmacology; Least-Squares Analysis; Peptides; chemistry; pharmacology; Principal Component Analysis; Protein Conformation; Quantitative Structure-Activity Relationship; Structure-Activity Relationship
- From: Acta Pharmaceutica Sinica 2005;40(4):340-346
- CountryChina
- Language:Chinese
-
Abstract:
AIMTo establish a new amino acid structure descriptor that can be applied to polypeptide QSAR studies.
METHODSThe new amino acid structure descriptor c-scales were derived from a principal components analysis of 167 amino acid structure descriptor indexes by theoretic calculation. The c1,c2,c3-scales were related to 3D structural features of amino acid such as steric, electronic and conformation properties etc. G/PLS regression method was used to find out the relationship between the c-scales and the biological activity and developed QSAR models of the polypeptides.
RESULTSUsing the established method, we developed accordingly QSAR models of Bitter tasting dipeptide, ACE inhibitors and bradykinin-potentiating pentapeptides and their r2 and XV-r2 were more than 0.70.
CONCLUSIONThe c-scales can quantitatively describe the 3D structural features of any coded and non-coded amino acid and can be used to establish a QSAR model of good predictability.
