Investigation of intermolecular interactions of l-Valine and l-Phenylalanine with muscle relaxant drug mephenesin molecule prevalent in aqueous solution by various physico-chemical methods at T=298.15K-313.15K.

A complete chemical analysis of significant intermolecular interactions of l-Valine (L-Val) and l-Phenylalanine (L-Phe) with Mephenesin (MEPN) molecules in aqueous solution has been studied by different physicochemical methodologies at various temperatures (T = 298.15 K-313.15 K at an interval of 5 K) and concentrations (0.001 mol kg-1, 0.003 mol kg-1, 0.005 mol kg-1) of aqueous MEPN solution. The limiting apparent molar volume (φV0) and experimental slope (SV*) values are found from the equation of Masson, viscosity A and B-coefficient determined using the equation of Jones-Doles, molar refraction (RM) and limiting molar refraction (RM0) derived by the Lorentz-Lorenz equation, express that in our experimental solution of amino acids (AAs) in aqueous MEPN, the solute-solvent interaction predominates over the solute-solute and solvent-solvent interactions for these ternary solutions. These are also justified by the measurement of various thermodynamic parameters, free energy of activation of viscous flow per mole of solvent(Δµ1°#) and solute (Δµ2°#), activation of viscous flow of enthalpies (ΔH°#) and entropies (ΔS°#). The characteristics of structure-breaking of solutes in the aqueous drug solution have been identified by Hepler's method and dB/dT value. The spectroscopic methods like UV-visible and proton-NMR studies help to explicate the strong AA-MEPN interactions in the solution phase and obtain a good correlation with theoretical studies. Theoretical investigations are checked to authenticate the experimental observations and according to both studies, L-Phe-MEPN interaction is greater than L-Val-MEPN interaction. The experimental and correlated research data are useful for the development of model combinations of AAs with drug molecules in pharmaceutical and medicinal chemistry.

Exploration of Diverse Interactions of l-Methionine in Aqueous Ionic Liquid Solutions: Insights from Experimental and Theoretical Studies.

Here, we have investigated some physicochemical parameters to understand the molecular interactions by means of density (ρ) measurement, measurement of viscosity (η), refractive index(n D) measurement, and conductance and surface tension measurements between two significant aqueous ionic liquid solutions: benzyl trimethyl ammonium chloride (BTMAC) and benzyl triethyl ammonium chloride (BTEAC) in an aqueous l-methionine (amino acid) solution. The apparent molar volume (Φv), coefficient of viscosity (B), and molar refraction (R M) have been used to analyze the molecular interaction behavior associated in the solution at various concentrations and various temperatures. With the help of some important equations such as the Masson equation, the Jones-Doles equation, and the Lorentz-Lorenz equation, very significant parameters, namely, limiting apparent molar volumes (Φv 0 ), coefficient of viscosity (B), and limiting molar refraction (R M 0), respectively, are obtained. These parameters along with specific conductance (κ) and surface tension (σ) are very much helpful to reveal the solute-solvent interactions by varying the concentration of solute molecules and temperature in the solution. Analyses of Δµ1 0#, Δµ2 0#, TΔS 2 0#, ΔH 2 0#, and thermodynamic data provide us valuable information about the interactions. We note that l-Met in 0.005 molality BTEAC ionic liquid at 308.15 K shows maximum solute-solvent interaction, while l-Met in 0.001 molality BTMAC aqueous solution of ionic liquid at 298.15 K shows the minimum one. Spectroscopic techniques such as Fourier transform infrared (FTIR), 1H-NMR, and UV-vis also provide supportive information about the interactions between the ionic liquid and l-methionine in aqueous medium. Furthermore, adsorption energy, reduced density gradient (RDG), and molecular electrostatic potential (MESP) maps obtained by the application of density functional theory (DFT) have been used to determine the type of interactions, which are concordant with the experimental observations.

Probing the Molecular Assembly of a Metabolizer Drug with ß-Cyclodextrin and Its Binding with CT-DNA in Augmenting Antibacterial Activity and Photostability by Physicochemical and Computational Methodologies.

The assembly of an inclusion complex in an aqueous medium using a metabolizer drug (dyphylline) as guest and ß-cyclodextrin as host has been established, which is extremely appropriate for a variety of applications in modern biomedical sciences. The formation of the inclusion complex is established by 1H NMR, and surface tension and conductivity measurements demonstrate that the inclusion complex was produced with 1:1 stoichiometry. The thermodynamic parameters based on density, viscosity, and refractive index measurements were used to determine the nature of the complex. This research also forecasts how dyphylline will release in the presence of CT-DNA without any chemical modifications. The produced insertion complex (IC) has a higher photostability due to the drug dyphylline being protected by ß-CD. The antibacterial activity of dyphylline greatly improved after complexation and exhibited higher toxicity against Gram-negative (highest against Escherichia coli) in comparison to Gram-positive bacteria. The encapsulation mode of the dyphylline molecule into the cavity of the ß-CD was also investigated using DFT to confirm preliminary results.

A comparative study between total contact casting and conventional dressings in the non-surgical management of diabetic plantar foot ulcers.

Of all non-traumatic amputations 50% occur in Diabetics, mostly as a final outcome of foot ulcers. A major biomechanical factor in the causation of foot ulcers in persons with diabetes mellitus is elevated peak plantar pressure. Offloading the ulcer area in the form of equalisation of pressure across the plantar surface can accelerate healing of the ulcer. Total contact casting is one such method of offloading, and this study attempts to investigate the advantages of the above method as compared to conventional dressings in the physiatric management of the depth--ischaemia grades 1A, 1B, 2A, 2B neuropathic plantar ulcers in a diabetic patient. The outcome measure was the time taken for complete resolution of the ulcers. Of the 29 patients in Category A treated with total contact casting involving a total of 39 foot ulcers, 36 healed, which was statistically significant (p < 0.05) as compared to 25 out of the 33 ulcers healing in Category B consisting of 26 patients treated by conventional dressings alone. Total contact casting is an effective, rapid, economical, ambulatory and outpatient--based method for the treatment of diabetic foot ulcers.