Dataset on Functionalized Linear Peptides: Potential Vascular Endothelial Growth Factor Receptor Inhibitors

The inhibiting activity of functionalized linear peptides was investigated. Density functional theory via the 6-31G* basis set was employed to optimize the studied peptides. Molecular modelling analyses of both the studied peptides and the vascular endothelial growth factor receptor (PDB ID: 2vpf) were conducted using molecular modeling method. The features obtained from the optimized studied compounds included highest occupied molecular orbital energy, lowest occupied molecular orbital energy, band gap, polar surface area, polarizability, lipophilicity, hydrogen bond donor, hydrogen bond acceptor, and more. These descriptors revealed that the studied compounds have the ability to act as vascular endothelial growth factor receptor inhibitors. Additionally, the calculated binding affinity demonstrated that the studied compounds exhibited stronger inhibition of the vascular endothelial growth factor receptor compared to the referenced drugs (5-fluorouracil) and ((3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-5H-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-yl) methyl 4-((2S,3S)-3-(2-(((tert-butoxycarbonyl)amino)methyl)-5-methylthiazole-4-carboxamido)-4-methoxy-2-methyl-4-oxobutyl)benzoate (1). The results were confirmed using molecular dynamic simulation. A pharmacokinetic study was also conducted on compound 1 and the referenced drug to prepare for further studies.