Work

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

Year: 2025

Type: article

Abstract: molecular docking. The results showed that in water, the dipole moment and polarizability increased, indicating enhanced solubility and reactivity. Solvent-induced changes in bond lengths and angles are important for understanding the behavior of metronidazole in biological systems. FTIR reveals changes in molecular interactions due to solvation effects, especially hydrogen bonding in water. Thermodynamic calculations further revealed that polar solvents increase the energy and dipole moment, enhancing the reactivity of the molecule. Frontier molecular orbital (FMO) analysis indicated that the molecules are more stable in polar environments, while UV-Vis spectral shifts showed that the solvent affects the electronic properties. Molecular docking studies with antibacterial proteins revealed that metronidazole binds strongly to proteins, with the metronidazole-4kov complex showing the highest binding affinity. Molecular docking of metronidazole with secnidazole, tizoxanide, and caffeine enhances the binding affinities, suggesting synergistic effects. In conclusion, this study emphasizes the importance of solvent polarity for optimizing the antibacterial properties of metronidazole and its molecular docking with other drugs.

Source: RSC Advances

DOI: 10.1039/d5ra02359a

Authors: Desta Regassa Golj, Megersa Olumana Dinka, Umer Sherefedin, Abebe Belay, Dereje Gelanu, Gadisa Deme Megersa

Institutions: University of Johannesburg, Adama Science and Technology University, Madda Walabu University

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,042

Funder: Adama Science and Technology University