Experimental and computational characterization of p-Sulfocalix[4]arene mediated delivery system for morin hydrate

Autor: Sunaina Chaurasiya, Raghu Solanki, Mohd Athar, Ashok Kumar Jangid, Sunita Patel, Prakash C. Jha, Deep Pooja, Hitesh Kulhari
Jazyk: angličtina
Rok vydání: 2024
Předmět:
Zdroj: Medicine in Drug Discovery, Vol 22, Iss , Pp 100180- (2024)
Druh dokumentu: article
ISSN: 2590-0986
DOI: 10.1016/j.medidd.2024.100180
Popis: Calix[n]arene is a class of macrocyclic compounds and has been investigated to improve the physicochemical properties of water insoluble molecules. In this work, a complex of morin hydrate (MH) drug was prepared using p-sulfocalix[4]arene (SC[4]A) as complexing agent to increase its water solubility, dissolution rate and stability. Solvent evaporation methanol was used to prepare the inclusion complex (MH-SC[4]A) between pure MH and SC[4]A and analysed by FTIR, NMR, UV, DLS, TEM, and DSC techniques. Concentration-dependent solubility study showed 22 folds enhancement of MH at 8 mM concentration of SC[4]A. The in vitro anticancer efficacy of MH against A549 cells was increased after complex formation. AO/EtBr staining study showed the more apoptosis mediated anticancer activity than native MH. Molecular geometry, stabilizing interactions, release behaviour and full-unwinding pathway of the complex were characterized by the computed Potential of Mean Force (PMF) using extended umbrella sampling. The combined computational and experimental data confirmed that our designed MH-SC[4]A complex could be utilized as a promising drug delivery carrier for hydrophobic MH.
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