On structural parameterization and molecular modeling of peptide analogues by molecular electronegativity edge vector(VMEE):estimation and prediction for biological activity of dipeptides

摘要

Based on the distance between atoms and the electro-negativity of each atom,a new set of descriptors called the moelcular electronegativity edge vector(VMEE) being applied to describe themolecular structure of peptide analogues,is proposed ony form the primary structure of peptides.Here several quantitative structure activity relationship models are proposed on the biological activity of 58 angiotensin converting enzyme ture activity relationship models are proposedon the biological activity of 58 angiotensin converting enzyme (ACE) inhibitors and of 47 bitter tasting dipeptides by multiple linear regression method.The results show that the novelmolecular electronegativity edge vector (VMME) has both excellent structural selectivity and good activity estimation.Besides,this novel molecular electronegative edge vector,because it is easy to calculate,will be usefulin strucure characterization and activity rpediction of biological moelcules.