title: CoMFA and CoMSIA analysis of ACE-inhibitory, antimicrobial and bitter-tasting peptides.
abstract: Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were applied to the ACE-inhibitory, antimicrobial, and bitter-tasting peptides. Predictive 3D-QSAR models were established using SYBYL multifit molecular alignment rule over a training set and a test set. The optimum models were all statistically significant with cross-validated coefficients (Q(2)) >0.5 and conventional coefficients (R(2)) >0.9, indicating that they were reliable enough for activity prediction. The obtained results may aid in the design of novel bioactive peptides.
authors.affiliation: Chemical Engineering Research Center, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China.
authors.forename: Shufen
authors.initials: S
authors.lastname: Wu
authors.affiliation: Chemical Engineering Research Center, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China; State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, PR China; Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin 300072, PR China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, PR China. Electronic address: qiwei@tju.edu.cn.
authors.forename: Wei
authors.initials: W
authors.lastname: Qi
authors.affiliation: Chemical Engineering Research Center, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China; State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, PR China; Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin 300072, PR China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, PR China.
authors.forename: Rongxin
authors.initials: R
authors.lastname: Su
authors.affiliation: Chemical Engineering Research Center, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China.
authors.forename: Tonghe
authors.initials: T
authors.lastname: Li
authors.affiliation: Chemical Engineering Research Center, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China.
authors.forename: Dan
authors.initials: D
authors.lastname: Lu
authors.affiliation: Chemical Engineering Research Center, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China; State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, PR China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, PR China.
authors.forename: Zhimin
authors.initials: Z
authors.lastname: He
mesh_terms: D000465:Algorithms; D000806:Angiotensin-Converting Enzyme Inhibitors / Q000737:chemistry*; D000890:Anti-Infective Agents / Q000737:chemistry*; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D013649:Taste
chemical_list: D000806:Angiotensin-Converting Enzyme Inhibitors; D000890:Anti-Infective Agents; D010455:Peptides
keywords: ACE inhibition; Antimicrobial; Bitterness; CoMFA; CoMSIA