Synthesis, Characterization, Antimicrobial Activity and in Silico Studies of Some Phenyl, Furyl and 1H‐1,2,4‐Triazole Substituted Benzyl and Alkyl Ethers.

In this study, a series of phenyl, furyl and 1H‐1,2,4‐triazole substituted benzyl and alkyl ethers were synthesized, characterized by all spectral analysis, and evaluated for their antibacterial and antifungal activities against Staphylococcus aureus, Methicillin‐resistant Staphylococcus aureus (MRSA), Escherichia coli, Candida albicans and Candida krusei. From phenyl substituted series, compound 1‐(2‐(3,4‐dichlorobenzyloxy)‐2‐phenylethyl)‐1H‐1,2,4‐triazole (7 i) exhibited the most potent antibacterial activity with lowest MIC value of 6.25 μg/mL against MRSA and from furyl substituted series, most of the compounds exhibited the most potent antifungal activity with lowest MIC value of 6.25 μg/mL against Candida Krusei. Furthermore, the absorption, distribution, metabolism, and excretion (ADME) and drug‐likeness characteristic of the compounds were calculated, and it was observed that all compounds met majority the criteria of five different drug filters. Finally, docking simulations revealed that some compounds showed high affinity to an CYP51 antifungal target structure (PDB: 3L4D). [ABSTRACT FROM AUTHOR]