Thermodynamic and transport properties of amoxicillin

Diffusivities of ketones and aldehydes in liquid ethanol by molecular dynamics simulations

“…The MD simulations carried out in this work were performed with the GROMACS 2019 [39][40][41] code considering the OPLS-AA (optimized potentials for liquid simulations -all atoms) [22] force field for all compounds. This force field was selected due to its versatility, existence of a vast number of parameters in the literature, compatibility and easiness of implementation, and also because it was previously found to enable the calculation of diffusivities of other compounds, such as, D MD 12 of amoxicillin in water and ethanol [27], D MD 11 of different solvents like n-decane, n-hexadecane, noctacosane, ethanol, 1-decanol, cyclohexane, benzene, 2methylpentane, 2,2-dimethylbutane, ethyl butanoate, and nhexanoic acid [42], and D MD 12 of C3-C5 ketones in SC-CO 2 [19], which were in good agreement with available experimental results. Preliminary calculations for some selected systems also supported our choices as shown below.…”

“…[19] computed D MD 12 of various ketones in SC-CO 2 using the OPLS and EPM2 force fields achieving good agreement with experimental data; Lee et al [26] studied the diffusivity of benzene and water in SC-CO 2 using the OPLS, TIP4P/2005 and EPM2 force fields, respectively, with satisfactory results achieved; and Khanal and Adhikari [27] computed D MD 12 of amoxicillin in ethanol using the OPLS force field. Despite the simplicity of non-polarizable force fields, they have been used to study quite complex systems, such as in the work by Guevara-Carrion et al [28] where it was studied the diffusion of multicomponent mixtures of water/methanol/etha nol/propan-2-ol using rigid, non-polarizable, force fields based on Lennard-Jones sites.…”

Comportamiento de la amoxicilina en agua mediante métodos de solvatación implícita y explícita

“…Finalmente, el valor de -14,58 kJ/mol para la energía libre de solvatación muestra la afinidad que tiene la molécula de amoxicilina por el agua. Sin embargo, este valor es muy bajo comparado con los reportados por Khanal y Adhikari [58], comprendido entre -528 y -558 kJ/mol, el cual fue obtenido por simulaciones de dinámica molecular usando diferentes modelos de energía potencial para describir el agua y distintos métodos de integración para calcular la energía libre de solvatación. Cabe destacar que el valor obtenido en este trabajo sugiere que la molécula de amoxicilina tiene una alta solubilidad en agua a una temperatura de 298,15 K (ver Figura 12(b)).…”