An Efficient Synthesis, Antimicrobial Evaluation and In Silico Studies of 1,2,3‐Triazolyl‐isoxazolyl‐ethanol Derivatives

Abstract A series of 2‐(1‐substituted benzyl‐1 H ‐1,2,3‐triazol‐4‐yl)‐1‐(5‐arylisoxazol‐3‐yl)ethanol ( 8 a – p ) have been designed and efficiently synthesized. The structure of the compounds 8 a – p was characterized by spectral methods. The newly synthesized 1,2,3‐triazolyl‐isoxazolyl‐ethanol ( 8 a – p ) derivatives were evaluated for in vitro antimicrobial activity against P. mirabilis , E. coli , S. albus , B. subtilis , C. albicans and A. niger . Eleven derivatives showed good activity against the Gram‐negative strains. Compounds 8 b , 8 c , 8 d , 8 g , 8 h , 8 i , 8 j , 8 k , 8 n , 8 o , and 8 p showed good antibacterial against E. coli activity. Against P. mirabilis , compounds 8 a , 8 b , 8 d , 8 g , 8 h , 8 k , 8 l , 8 m , 8 n , 8 o , and 8 p showed good activity, compounds 8 o , and 8 p showed two‐fold less activity than the reference drug streptomycin. Against the Gram‐positive strain, B. subtilis , compounds 8 c , 8 d and 8 f showed good activity, from which the compounds 8 d and 8 f were found only two‐fold less potent than the reference drug streptomycin. Against fungal strains, C. albicans , compound 8 g and against A. niger , compounds 8 f , 8 h and 8 j showed good antifungal activity. Against A. niger strain, the compounds 8 f and 8 h reported only two‐fold less activity than the reference drug fluconazole. The active compounds were studied for molecular docking and molecular dynamics simulations.