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Article

Insulin Complexation with Cyclodextrins—A Molecular Modeling Approach

1
Department of Drugs Industry and Pharmaceutical Management, Faculty of Pharmacy, George Emil Palade University of Medicine, Pharmacy, Science and Technology of Târgu Mures, 540142 Targu Mures, Romania
2
Department of Toxicology and Biopharmacy, Faculty of Pharmacy, George Emil Palade University of Medicine, Pharmacy, Science and Technology of Târgu Mures, 540142 Targu Mures, Romania
*
Author to whom correspondence should be addressed.
Academic Editor: Shaoyong Lu
Molecules 2022, 27(2), 465; https://doi.org/10.3390/molecules27020465
Received: 15 December 2021 / Revised: 7 January 2022 / Accepted: 9 January 2022 / Published: 11 January 2022
(This article belongs to the Special Issue Computational Strategy for Drug Design)
Around 5% of the population of the world is affected with the disease called diabetes mellitus. The main medication of the diabetes is the insulin; the active form is the insulin monomer, which is an instable molecule, because the long storage time, or the high temperature, can cause the monomer insulin to adapt an alternative fold, rich in β-sheets, which is pharmaceutically inactive. The aim of this study is to form different insulin complexes with all the cyclodextrin used for pharmaceutical excipients (native cyclodextrin, methyl, hydroxyethyl, hydroxypropyl and sulfobutylether substituted β-cyclodextrin), in silico condition, with the AutoDock molecular modeling program, to determine the best type of cyclodextrin or cyclodextrin derivate to form a complex with an insulin monomer, to predict the molar ratio, the conformation of the complex, and the intermolecular hydrogen bonds formed between the cyclodextrin and the insulin. From the results calculated by the AutoDock program it can be predicted that insulin can make a stable complex with 5–7 molecules of hydroxypropyl-β-cyclodextrin or sulfobutylether-β-cyclodextrin, and by forming a complex potentially can prevent or delay the amyloid fibrillation of the insulin and increase the stability of the molecule. View Full-Text
Keywords: insulin; amyloid fibrillation; hydroxypropyl-β-cyclodextrin; sulfobutylether-β-cyclodextrin; complex; AutoDock; molecular modeling; docking insulin; amyloid fibrillation; hydroxypropyl-β-cyclodextrin; sulfobutylether-β-cyclodextrin; complex; AutoDock; molecular modeling; docking
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MDPI and ACS Style

Bucur, P.; Fülöp, I.; Sipos, E. Insulin Complexation with Cyclodextrins—A Molecular Modeling Approach. Molecules 2022, 27, 465. https://doi.org/10.3390/molecules27020465

AMA Style

Bucur P, Fülöp I, Sipos E. Insulin Complexation with Cyclodextrins—A Molecular Modeling Approach. Molecules. 2022; 27(2):465. https://doi.org/10.3390/molecules27020465

Chicago/Turabian Style

Bucur, Pálma, Ibolya Fülöp, and Emese Sipos. 2022. "Insulin Complexation with Cyclodextrins—A Molecular Modeling Approach" Molecules 27, no. 2: 465. https://doi.org/10.3390/molecules27020465

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