Molecular Modeling Insights into Bioactivities of Head-to-Tail Cyclic Peptides: Potential Sedoheptulose-۷-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 ۶-۳۱G* via Spartan ۱۴ 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-۷-phosphate isomerase [PDB id: ۲x۳y] and it was observed that all the ligands examined in this work have higher binding affinity than the ceftazidime (referenced drug) except compound ۹ and ۱۲. 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.

کلیدواژه ها:

Peptides ، Bioactive ، Inhibitors ، Modeling ، Bacteria