Revising the Formation of β-Hematin Crystals from Hemin in Aqueous-Acetate Medium Containing Chloroquine: Modeling the Kinetics of Crystallization and Characterizing Their Physicochemical Properties

• DOI: 10.1021/acs.cgd.2c01429
• Publication Date: 2023-06-09T10:39:38Z
• Authors: Julieth Herrera; Cristian Parra; Daniel Coronado C...; Valentina Perez; Julian Zapata; Adriana Pabón; Olga Lopez-Acevedo; Karen García; César Barrero Men...
• Keywords: Hemin; Supersaturation; Crystal (programming language)

We investigated the kinetics of conversion hemin to β-hematin in aqueous-acetate medium absence and presence two concentrations chloroquine by using 11 reported kinetic equations. The best equations are combination order 1 Avrami second logistic equations, based on statistical parameter variance overall errors. fitted composed terms from which we model formation as result processes: availability reactive precursors nucleation growth sites. crystals exhibit needle-like morphologies about 760-nm-long 140-nm-wide. However, increment favors crystal twinning with nonhomogenous distribution, lower sizes similar heights widths, symmetrically tapered at ends needles. lattice volumes, obtained Rietveld analysis powder X-ray diffraction patterns, were not regularly affected chloroquine. main IR absorption bands did appreciably change positions nor intensities varying concentration. important changes observed 2000–4000 cm–1 region. used density functional theory calculations understand these changes.