Exploring the Inclusion Complex of a Drug (Umbelliferone) with α-Cyclodextrin Optimized by Molecular Docking and Increasing Bioavailability with Minimizing the Doses in Human Body

Abstract

In this study, umbelliferone and α-cyclodextrin host molecules have been mixed up through a coprecipitation method to prepare a supramolecular complex to provide physical insights into the formation and stability of the inclusion complex (IC). The prepared hybrid was characterized by 1H nuclear magnetic resonance (1H NMR), Fourier transform infrared (FTIR) spectroscopy, electrospray ionization (ESI) mass spectrometry, DSC, and fluorescence spectroscopic studies. Job’s plot provides a stoichiometric ratio of 1:1 and the Benesi–Hildebrand double reciprocal plot gives binding constant values using fluorescence spectroscopic titrations and the ESI mass data support the experimental observations. The results of molecular modeling were systematically analyzed to validate the inclusion complexation. In preliminary computational screening, α-cyclodextrin IC of umbelliferone was found to be quite stable based on the docking score, binding free energies, and dynamic simulations. In addition, the results obtained from 1H NMR and FTIR spectroscopy studies supported the inclusion complexation phenomenon. The results obtained from computational studies were found to be consistent with the experimental data to ascertain the encapsulation of umbelliferone into α-cyclodextrin.

Ibuprofen Loaded Electrospun Polymeric Nanofibers: A Strategy to Improve Oral Absorption

“…Based primarily on the physicochemical properties of the active ingredients, a diverse strategy for active ingredient delivery has been proposed to increase the solubility and/or the rate of dissolution of such molecules. 6 These fascinating techniques include chemical modification, 7 cocrystals, 8 micro-/ nanonization, 3,5,6 polymorphic improvements, 9 lipid-based systems, 6,10 micellar solubilization in-cluding self-emulsifying drug delivery systems, 11 inclusion complexes, [12][13][14][15] amorphous solid dispersion/solution [16][17][18] etc. In addition, nanotechnology has provided solutions for improving the solubility and/or bioavailability of active ingredients.…”

Improving the Solubilization and Bioavailability of Arbidol Hydrochloride by the Preparation of Binary and Ternary β-Cyclodextrin Complexes with Poloxamer 188

“…Owing to their non-toxic nature and complexation ability, a cyclodextrins (CDs)-based drug delivery system is commonly employed as a promising platform to increase drug solubility and stability, which enhances the drug release profile [ 14 ]. In this context, the inclusion complexes of poorly water soluble drugs with α-cyclodextrin, β-cyclodextrin and γ-cyclodextrin are widely reported in the literature [ 15 , 16 ].…”

A combined experimental and theoretical study on p-sulfonatothiacalix[4]arene encapsulated sulisobenzone

“…Differential scanning calorimetry (DSC) is a thermodynamic tool for examining the thermal analysis or change in physical properties of a guest on complexation with a host, along with temperature against time. 38 During complexation, there might be shifting or a disappearance or reduction in peak intensity can be observed. The DSC analysis was carried out on SBZ, TSC4X and the SBZ–TSC4X inclusion complex to validate the thermal stability of SBZ after its encapsulation into the cavity of TSC4X (Fig.…”