Dataset on anti-human insulin-degrading enzyme activities of cyclic tetra peptides: Insight from insilico approach

• Published in: Data in brief Vol. 55; p. 110724
• Main Authors: Oyebamiji, Abel K., Olujinmi, Faith Eniola, Aworinde, Halleluyah O., Oke, David G., Akintelu, Sunday Adewale, Akintayo, Emmanuel T., Akintayo, C.O., Babalola, Jonathan O.
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier Inc 01-08-2024; Elsevier
• Subjects: DFT; Enzymes; Functionalized; Inhibitors; Insulin; Peptides; Enzymes; Inhibitors; DFT; Peptides; MD; Functionalized; Insulin
• ISSN: 2352-3409; 2352-3409
• DOI: 10.1016/j.dib.2024.110724

In this work, the biochemical activities of seven cyclic peptides were investigated using the insilico approach. The materials used in this work were Spartan 14 for quantum chemical analysis, molecular operating environment software for molecular docking and ADMETSAR 2.0 for pharmacokinetic investigation. The calculated features obtained for each compound were explored and it was observed that the molecules used in this research have potential anti-human insulin-degrading enzyme activities. Also, (3S,6S,9S)-9-((R)-1-(benzyloxy)ethyl)-6-methyl-3-(4-methylphenethyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone (compound 2) with highest binding affinity (−7.95349026 kcal/mol) possess utmost ability to inhibit human insulin-degrading enzyme (PDB id: 2g56) than other investigated compounds and acarbose (referenced compound). The pharmacokinetic analysis for compound 2 was examined and compared to the predicted report for the referenced compound.