Solvent polarity effects on the FTIR spectrum, and thermodynamic and electronic properties of metronidazole and its binding with antibacterial drugs: a DFT and molecular docking study.

Metronidazole is widely used as an antimicrobial, particularly effective against anaerobic bacteria and protozoan infections. This study investigates solvent polarity effects on the Fourier transform infrared (FTIR) spectrum, and thermodynamic and electronic properties of metronidazole semiempirical, Hartree-Fock (HF), and density functional theory (DFT) methods. Its binding with antibacterial drugs was also investigated molecular docking.

Investigating the effects of solvent polarity and temperature on the molecular, photophysical, and thermodynamic properties of sinapic acid using DFT and TDDFT.

Sinapic acid (SA) is widely used in cosmetics, foods, and pharmaceuticals due to its antioxidant, anti-inflammatory, neuroprotective, antimicrobial, antifungal, anticancer, and cardioprotective properties. However, environmental factors such as solvent polarity and temperature can influence its biological activity. This work determined how solvent polarity and temperature affected the molecular, photophysical, and thermodynamic properties of SA in gas and various solvents using semi-empirical (MP6), Hartree-Fock (HF) with the B3LYP method and a 6-311++G(d,p) basis set, and density functional theory (DFT) with various basis sets, such as 3TO-3G*, 3-21G+, 6-31G++G(d,p), 6-311++G(d,p), aug-CC-PVDZ, LanL2DZ, SDD, and DGD2VP.