Investigation of the effective interactions of two bioactive compounds in different media

Abstract

Numerous biological, pharmacological, medical, and therapeutic researches frequently employ Triazole and the closely related molecules. Solvent induced effects can modify their function in various fields. In order to study the likelihood of interactions between the solvent molecules and the Triazole medications and to calculate their dipole moments, the spectrum characteristics of two Triazole pharmaceuticals were recorded in a variety of solvents. Both the experimental solvatochromic approach for detecting the dipole moments and the linear solvation energy relationship models (Kamlet–Abboud–Taft and Catalán) were taken into consideration. The experimental data validated the results from computational method. The findings demonstrated that solvent basicity and polarity/polarizability, rather than solvent acidity, dominate the regulation of these medicines. The values of the dipole moment in the ground and excited states are indicative of intra–molecular charge transfer. The assessment of active sites was made easier by the existence of a solvent-accessible surface. These results might help researchers and pharmacists create novel medicines or decide how to use existing ones.