Thermodynamic insights into moxifloxacin hydrochloride interactions within aqueous solutions: integrating thermophysical measurements and molecular dynamics simulations at varied temperaturesYesupadamu Rayinuthala, M. David Raju, Srinivasa Reddy Munnangi, Sk Md Nayeem, and Indira Polineni Department of Chemistry, Government Degree College, Guntur, India
E-mail: mdavidraju40@gmail.com Received: 23 January 2024 Accepted: 15 June 2024 Abstract: This study starts by evaluating essential physical characteristics—density (ρ), sound velocity (u), and refractive index (nD)—in binary mixtures of Moxifloxacin Hydrochloride with water. We measured these properties in solutions with different concentrations, from 0.0 to 0.05 molalities, under normal atmospheric pressure and at temperatures from 305.15 to 320.15 K. From these measurements, we were able to calculate a range of important parameters, including the apparent molar volume \(\left( {V_{\phi } } \right)\), its limiting values \(\left( {V_{\phi }^{0} } \right)\), limiting apparent molar expansibility \(\left( {E_{\phi }^{0} } \right)\), Hepler’s constant \(\left( {\frac{{\partial^{2} V_{\phi }^{0} }}{{\partial T^{2} }}} \right)\), apparent molar adiabatic compressibility \(\left( {k_{\phi } } \right)\) and its limiting values \(\left( {k_{\phi }^{0} } \right)\), specific refraction \(\left( {R_{D} } \right)\), molar refraction \(\left( {R_{{\text{M}}} } \right)\) and hydration number \(\left( {n_{{\text{h}}} } \right)\). The calculated values demonstrated dominant solute–solvent interactions in the liquid mixture in this study. These findings indicated that molecules interact through hydrogen bonds, dipole–dipole interactions, and dipole-induced dipole interactions. They also showed how the solute influences the structure of water molecules. Moxifloxacin Hydrochloride (MOX) solution densities have been determined by MD simulations. These simulations matched our experimental data, proving MD simulation’s effectiveness in such investigations. Finally, our in-depth research of MOX in water shows that it changes the way structures are made because it has lower volumetric properties and stronger hydrogen bonds, as seen in MD simulations. Solvation energies changed a lot when we did more calculations of alchemical free energy. These changes are very important for understanding how MOX behaves in water. Keywords: Moxifloxacin hydrochloride; Density; Speed of sound; Refractive index; Thermodynamic parameters; MD simulations Full paper is available at www.springerlink.com. DOI: 10.1007/s11696-024-03577-1
Chemical Papers 78 (12) 6945–6959 (2024) |
Tuesday, September 03, 2024 
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