To study the interactions between saccharide/their derivatives and bactericidal cefadroxil drug: Volumetric, acoustic and molecular docking studies
(2021) The Journal of Chemical Thermodynamics — Vol. 159 (2021)
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Kaur, Kamaljeet 
- Abstract
- Volumetric, acoustic and molecular docking investigations are helpful to elucidate the molecular interactions occurring between saccharides/derivatives with cefadroxil drug in aqueous solution. The density, ρ and speed of sound, u were measured for saccharides and their derivatives, in molality, mB = (0.001–0.004) mol∙kg−1 aqueous solutions of cefadroxil at temperatures, T = (288.15, 298.15, 308.15, 318.15) K. These values were used to retrieve the corresponding values of standard partial molar volumes, V2° and partial molar isentropic compressibilties, K°s,2 at infinite-dilution. From these data, the transfer properties (ΔtrV2° and ΔtrK°s,2) for saccharides from water to aqueous solutions of cefadroxil have been evaluated. These parameters provide an essence about the type and nature of interactions occurring between saccharide (solute) and cefadroxil drug. Further, the molecular docking studies have also been carried out, which give information about the active groups present in both solutes and cefadroxil molecules at the binding site. Both the experimental and theoretical studies show that the distinct stereochemical –OH group present in the studied saccharides/derivatives interact differently with the cefadroxil molecule. The theoretical studies also show that the –NH, –NH2, >C[dbnd]O and –COOH groups of cefadroxil participate more actively at the binding site.
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Kaur, K., Arti, S., Ghosh, T. K., Banipal, T. S., & Banipal, P. K. (2021). To study the interactions between saccharide/their derivatives and bactericidal cefadroxil drug: Volumetric, acoustic and molecular docking studies. The Journal of Chemical Thermodynamics, 159. https://doi.org/10.1016/j.jct.2021.106477 (Original work published 2021)