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

Autor:	Oyebamiji AK; Industrial Chemistry Programme, Bowen University, Iwo, Osun State, Nigeria.; Good Health and Wellbeing Research Clusters (SDG 03), Bowen University, PMB 284 Iwo, Nigeria., Olujinmi FE; Industrial Chemistry Programme, Bowen University, Iwo, Osun State, Nigeria.; Good Health and Wellbeing Research Clusters (SDG 03), Bowen University, PMB 284 Iwo, Nigeria., Aworinde HO; College of Computing and Communication Studies, Bowen University, Iwo, Nigeria., Oke DG; Industrial Chemistry Programme, Bowen University, Iwo, Osun State, Nigeria., Akintelu SA; Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, Nigeria., Akintayo ET; Department of Chemistry, Ekiti State University, Ado-Ekiti, Nigeria., Akintayo CO; Department of Chemistry, Federal University, Oye-Ekiti, Ekiti State, Nigeria., Babalola JO; Industrial Chemistry Programme, Bowen University, Iwo, Osun State, Nigeria.; Department of Chemistry, University of Ibadan, Ibadan, Nigeria.
Jazyk:	angličtina
Zdroj:	Data in brief [Data Brief] 2024 Jul 14; Vol. 55, pp. 110724. Date of Electronic Publication: 2024 Jul 14 (Print Publication: 2024).
DOI:	10.1016/j.dib.2024.110724
Abstrakt:	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. (© 2024 The Author(s).)
Databáze:	MEDLINE
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