Synthesis, antifungal activity and in silico ADMET studies of benzyl alcohol derivativesJustina Benson Ogala, Yusuf Hassan, Abdullahi Samaila, Murtala Isah Bindawa, Tuğba Taşkın Tok
Background and Aims: Fungal infections continue to pose a serious threat to human well-being due to the increasing cases of resistance against the existing antifungal drugs. Consequently, efforts are increasingly focused towards investigating new moieties with potential activity against different fungal species. The object of this work was to synthesize and evaluate the antifungal activity of five benzyl alcohol derivatives against Candida albicans and Trichophyton rubrum and also to study the biochemical as well as the ADMET properties of the compounds in silico. Methods: The target compounds were obtained by the reduction of the appropriate aldehyde using sodium borohydride. Subsequently the compounds were tested against the two fungal species using ketoconazole as the positive control. The biochemical activities as well as the ADMET properties were calculated at DFT/B3LYP/6-311G* basis set with the help of Gaussian09 (G09) software. Results: The findings revealed that some of the compounds exhibited interesting inhibitory action against C. albicans while others against T. rubrum. However, the MIC and MFC results demonstrated that none of the compounds were fungicidal at the concentrations tested. In silico ADMET studies showed that all the compounds have a good cell permeability index, their human intestinal absorption values were within the recommended scale and with good plasma protein binding. Conclusion: The benzyl alcohol derivatives studied in this work have exhibited some encouraging antifungal activity and favorable biochemical as well as pharmacokinetic properties.