New 1,3,4-Triaza-3H-indene Derivatives in Theoretical, Experimental and biological Studies

6-Bromo-2-phenyl-1,3,4-triazaindan under solid-liquid catalysis-transfer-phase(CTP) environment, pyridine interacts with a number of halogenated derivatives to produce the anticipated regioisomer molecules 2a and 2b . Besides, the reaction of compound (1) with bis(2-chloroethyl) amine results in the corresponding isoxazolidin-2-one derivatives ( 3a) and (3b) at a satisfactory yield. The synthesized compounds are confirmed by X-ray diffraction, spectral techniques ( ¹ H NMR, ¹³ C NMR). Then, 1,3,4-Triaza- 3H -indene derivatives were analyzed in silico based on molecular structure by molecular docking analysis to determine which one could be used for in vitro antibacterial activity testing. The compounds with the highest binding efficiency in the docking experiment were chosen to be evaluated against both Gram-positive and Gram-negative bacteria. These compounds showed higher efficacy against Gram-positive bacteria than Gram-negative bacteria, which are much more resistant to them.