Molecular Modeling Insights into Bioactivities of Head-to-Tail Cyclic Peptides: Potential Sedoheptulose-7-Phosphate Isomerase Inhibitors

The biological activity and properties of fourteen cyclic peptides were investigated using in silico approach. The predicted features for the studied compounds using 6-31G* via Spartan 14 software were lipophilicity, the highest occupied molecular orbital energy, the lowest occupied molecular orbital energy, HOMO/LUMO energy gap, dipole moment, molecular weight, and polar surface area. The descriptors obtained perfectly described the activities of the studied ligands. Likewise, the studied ligands were docked against sedoheptulose-7-phosphate isomerase [PDB id: 2x3y] and it was observed that all the ligands examined in this work have higher binding affinity than the ceftazidime (referenced drug) except compound 9 and 12. The predicted compounds proved to have higher binding affinities than the referenced compound and these were further confirmed using molecular dynamic simulation as well as pharmacokinetics studies.