Thermochemical Research on Furfurylamine and 5-Methylfurfurylamine: Experimental and Computational Insights.

The need to transition from fossil fuels to renewables arises from factors such as depletion, price fluctuations, and environmental considerations. Lignocellulosic biomass, being abundant, and quickly renewable, and not interfering with food supplies, offers a standout alternative for chemical production. This paper explores the energetic characteristics of two derivatives of furfural-a versatile chemical obtained from biomass with great potential for commercial sustainable chemical and fuel production.

Effect of DMSO on Structural Properties of DMPC and DPPC Liposome Suspensions.

The study and characterization of the biophysical properties of membranes and drug-membrane interactions represent a critical step in drug development, as biological membranes act as a barrier that the drug must overcome to reach its active site. Liposomes are widely used in drug delivery to circumvent the poor aqueous solubility of most drugs, improving systemic bioavailability and pharmacokinetics. Further, they can be targeted to deliver to specific disease sites, thus decreasing drug load, and reducing side effects and poor adherence to treatment.

Vanadium Compounds with Antidiabetic Potential.

Over the last four decades, vanadium compounds have been extensively studied as potential antidiabetic drugs. With the present review, we aim at presenting a general overview of the most promising compounds and the main results obtained with in vivo studies, reported from 1899-2023. The chemistry of vanadium is explored, discussing the importance of the structure and biochemistry of vanadate and the impact of its similarity with phosphate on the antidiabetic effect.

Phenolic Extraction of Leaves in DES: Characterization of the Extracts and Their Application in Methylcellulose Films for Food Packaging.

In this work, a qualitative study of the phenolic content of leaves (MO), extracted with deep eutectic solvents (DES) based on choline chloride (ChCl) with lactic acid (LA) or glycerol (GLY), was performed by high-resolution mass spectrometry (HPLC-DAD-ESI-MS). The two solvents (DES-LA and DES-GLY) extract similar classes of phenolics, and ten compounds were identified. The antioxidant profile was also studied (TPC, TFC, DPPH, FRAP, ORAC, and ABTS).

A combined experimental and computational study to discover novel tyrosinase inhibitors.

Depigmenting properties of tyrosinase inhibitors (TAi) boosted the search for new compounds applicable in cosmetics. Kojic acid, a 3-hydroxy-4-pyrone, is the most studied tyrosinase inhibitor but undesirable side effects, like dermatitis, and unspecified mechanism led to its exclusion in several countries. To discover safer and more efficient TA, we evaluated tyrosinase inhibitory effect of twelve 3-hydroxy-4-pyridinones (3,4-HPO) in vitro and considering the two reaction steps of inhibition in mushroom tyrosinase enzyme.

Energetic Effect of the Carboxylic Acid Functional Group in Indole Derivatives.

The standard molar enthalpy of formation, in the gaseous phase, at T = 298.15 K, was calculated by combining, for each compound, the standard molar enthalpy of formation, in the crystalline phase, and the standard molar enthalpy of sublimation, yielding -(222.2 ± 3.

Experimental and computational studies on the molecular energetics of chlorobenzophenones.

The standard (p degrees = 0.1 MPa) molar enthalpies of formation, Delta(f)H(m)degrees, of crystalline 2-, 3- and 4-chlorobenzophenone and 4,4'-dichlorobenzophenone were derived from the standard molar energies of combustion, Delta(c)U(m)degrees, in oxygen, to yield CO(2)(g), N(2)(g), and HCl x 600H(2)O(l), at T = 298.15 K, measured by rotating bomb combustion calorimetry.

Energetics of C-F, C-Cl, C-Br, and C-I bonds in 2-haloethanols. enthalpies of formation of XCH(2)CH(2)OH (X = F, Cl, Br, I) compounds and of the 2-hydroxyethyl radical.

The energetics of the C-F, C-Cl, C-Br, and C-I bonds in 2-haloethanols was investigated by using a combination of experimental and theoretical methods. The standard molar enthalpies of formation of 2-chloro-, 2-bromo-, and 2-iodoethanol, at 298.15 K, were determined as Delta(f)H(degree)m(CH2CH2OH, l) = -315.

Comparative computational and experimental study on the thermochemistry of the chloropyrimidines.

The standard (p0 = 0.1 MPa) molar enthalpies of formation, Delta fH(0)(M), for liquid 2,4,6-trichloropyrimidine and for crystalline 2-chloropyrimidine, 2,4- and 4,6-dichloropyrimidine, and 2,4,5,6-tetrachloropyrimidine compounds were determined at T = 298.15 K by rotating-bomb combustion calorimetry.

Experimental and computational investigation of the thermochemistry of the six isomers of dichloroaniline.

The standard (p(o) = 0.1 MPa) molar enthalpies of formation of 2,3-, 2,4-, 2,5-, 2,6-, 3,4- and 3,5-dichloroanilines were derived from the standard molar energies of combustion, in oxygen, to yield CO(2)(g), N(2)(g) and HCl.600H(2)O(l), at T = 298.

Substituent effects on enthalpies of formation of nitrogen heterocycles: 2-substituted benzimidazoles and related compounds.

The enthalpies of combustion, heat capacities, enthalpies of sublimation and enthalpies of formation of 2-tert-butylbenzimidazole (2tBuBIM) and 2-phenylimidazole (2PhIM) are reported and the results compared with those of benzene derivatives and a series of azoles (imidazoles, pyrazoles, benzimidazoles and indazoles). Theoretical estimates of the enthalpies of formation were obtained through the use of atom equivalent schemes. The necessary energies were obtained in single-point calculations at the B3LYP/6-311++G(d,p) on B3LYP/6-31G optimized geometries.