conformational analysis of n- and c-terminally protected tripeptide model glycyl-isoleucine-glycyl: an ab initio and dft study

Conformational analysis of N- and C-terminally protected tripeptide model glycyl-isoleucine-glycyl: An ab initio and DFT study

An ab initio and density functional theory (DFT) study about conformational analysis of tripeptide model HCO−GLY−L−ILE−GLY−NH2 is presented. The tripeptide was scanned about initial, central, and final residues, separately while for every scanning procedure the two other residues had been kept in the β conformation and side chain (SC) dihedral angles were maintained on the gauche− (g‾) state (χ...

Glycyl dehydropeptides of leucine, valine, and isoleucine.

Glycyl dehydropeptides of alanine, phenylalanine, norvaline, norleucine, and or-aminobutyric acid, and N-acetyl dehydropeptides of these amino acids, tyrosine, valine, and leucine have been prepared (l-3). Although the glycyl dehydropeptides were found to be hydrolyzed by tissue extracts, the only enzymatically susceptible N-acetyl dehydropeptide was that of alanine (1). In an effort to acquire...

Ab-Initio and Conformational Analysis of a Potent VEGFR-2 Inhibitor: A Case Study on Motesanib

Vascular endothelial growth factor receptor-2 (VEGFR-2); a cell surface receptor for vascular endothelial growth factors, is a key pharmacological target involved in the cell proliferation/angiogenesis. It has been revealed that VEGFR-2 induces proliferation through activation of the extracellular signal-regulated kinases pathway. In this regard, targeting the VEGFR-2 has been considered as an ...

Ab-Initio and Conformational Analysis of a Potent VEGFR-2 Inhibitor: A Case Study on Motesanib

Vascular endothelial growth factor receptor-2 (VEGFR-2); a cell surface receptor for vascular endothelial growth factors, is a key pharmacological target involved in the cell proliferation/angiogenesis. It has been revealed that VEGFR-2 induces proliferation through activation of the extracellular signal-regulated kinases pathway. In this regard, targeting the VEGFR-2 has been considered as an ...

Theoretical Analysis on the Conformational Features of the HCO—Gly—L—Leu—NH2 Protected Dipeptide Motif: Ab initio and DFT Exploratory

For better understanding of conformational stability of the dipeptide model HCO—Gly—L—Leu—NH2,ab initio and DFT computations at HF/6-31G(4 6-311++G(d,p) and B3LYP/6-31G(d) levels oftheory were carried out. Geometry optimization of the dipeptide within the leucine (Leu) side chainangles (x2 ,x2) resulted in three stable conformations as followings: anti-anti, the most stable one,(Xi = 180°, x2 =...

Structure of isolated tyrosyl-glycyl-glycine tripeptide. A comparative conformational study with peptides containing an aromatic ring