Dataset Information

Synthesis and Characterization of an Inclusion Complex of dl-Aminoglutethimide with β-Cyclodextrin and Its Innovative Application in a Biological System: Computational and Experimental Investigations.

ABSTRACT: Our present study intended to investigate the encapsulation of DL-AGT within the lipophilic cavity of a β-CD molecule. The consequential inclusion system was characterized by UV-visible spectroscopy and ¹H NMR, PXRD, SEM, and FT-IR studies. Molecular docking was performed for the inclusion complex to discover the most proper orientation, and it was seen that the drug DL-AGT fits into the cavity of β-CD in a 1:1 ratio, which was also confirmed from the Job plot. Furthermore, a comparison was done on the basis of cell viability between the drug and its inclusion complex.

SUBMITTER: Ray S

PROVIDER: S-EPMC8992260 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

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Publications

Synthesis and Characterization of an Inclusion Complex of dl-Aminoglutethimide with β-Cyclodextrin and Its Innovative Application in a Biological System: Computational and Experimental Investigations.

Ray Samapika S Roy Niloy N Barman Biraj Kumar BK Karmakar Paramita P Bomzan Pranish P Rajbanshi Biplab B Dakua Vikas Kumar VK Dutta Ankita A Kumar Anoop A Roy Mahendra Nath MN

ACS omega 20220328 13

Our present study intended to investigate the encapsulation of DL-AGT within the lipophilic cavity of a β-CD molecule. The consequential inclusion system was characterized by UV-visible spectroscopy and <sup>1</sup>H NMR, PXRD, SEM, and FT-IR studies. Molecular docking was performed for the inclusion complex to discover the most proper orientation, and it was seen that the drug DL-AGT fits into the cavity of β-CD in a 1:1 ratio, which was also confirmed from the Job plot. Furthermore, a comparis ...[more]

PMID: 35415366

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Project description:BackgroundFlunarizine dihydrochloride (FLN) is used in the prophylactic treatment of migraine, vertigo, occlusive peripheral vascular disease and epilepsy. Cyclodextrins (CDs) are chiral, truncated cone shaped macrocycles known for their inner hydrophobic and outer hydrophilic site. They form complexes with hydrophobic drug molecules and enhance the solubility and bioavailability of such compounds by enhancing drug permeability through mucosal tissues. NMR spectroscopy and computational docking have been recognized as an important tool for the interaction study of CDs-drug inclusion complexes in solution state.ResultsThe structural assignments of FLN and β-CD protons were determined by 1H NMR and 2D 1H-1H COSY NMR spectroscopy. 1H NMR spectroscopic studies of FLN, β-CD and their mixtures confirmed the formation of β-CD-FLN inclusion complex in solution. 1H NMR titration data for β-CD-FLN inclusion complex showed 1:1 stoichiometry, an association constant of K a = 157 M-1 and change in Gibbs free energy of ∆G = - 12.65 kJ mol-1. The binding constant of the β-CD inclusion complex with two nearly similar structures, FLN and cetirizine dihydrochloride, were compared. Two-dimensional 1H-1H ROESY spectral data and molecular docking studies showed the modes of penetration of the aromatic rings from the wider rim side into the β-CD cavity. The possible geometrical structures of the β-CD-FLN inclusion complex have been proposed in which aromatic rings protrude close to the narrower rim of the β-CD truncated cone.ConclusionNMR spectroscopic studies of FLN, β-CD and FLN:β-CD mixtures confirmed the formation of 1:1 inclusion complex in solution at room temperature. Two-dimensional 1H-1H ROESY together with molecular docking study confirmed that the F-substituted aromatic ring of FLN penetrates into β-CD truncated cone and the tail of aromatic rings were proximal to narrower rim of β-CD. The splitting of aromatic signals of FLN in the presence of β-CD suggests chiral differentiation of the guest FLN by β-CD.

Dataset Information

Synthesis and Characterization of an Inclusion Complex of dl-Aminoglutethimide with β-Cyclodextrin and Its Innovative Application in a Biological System: Computational and Experimental Investigations.

Publications

Synthesis and Characterization of an Inclusion Complex of dl-Aminoglutethimide with β-Cyclodextrin and Its Innovative Application in a Biological System: Computational and Experimental Investigations.

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