Synthesis of Novel 2-Quinolone linked 1,2,3-Triazole Derivatives as Potent Antimicrobial Activities: in silico Docking Studies

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The current research focuses on organic and medicinal chemistry, with a specific emphasis on the synthesis of molecules that incorporate diverse heterocycles. As part of this investigation, we have explored the fusion of 2-quinolone with 1,2,3-triazoles. Analytical and spectral data were applied to elucidate the structure of the synthesized compounds. In the preliminary antibacterial studies, analogs 4a, 4f, 6d and 6a were more effective against S. epidermidis corresponding MIC values of 6.32 ± 0.04, 2.38 ± 0.01, 5.18 ± 0.03 and 14.33 ± 0.01 µg/mL, respectively. In addition, compound 4a exhibited outstanding antibacterial activity against strains of Pseudomonas aeruginosa, as evidenced by a remarkable minimum inhibitory concentration (MIC) value of 3.19 ± 0.04 µg/mL. In particular, the synthesized scaffolds 6d, 4f, 4c and 4a showed significant antifungal activity with MIC values of 2.70 ± 0.01, 3.74 ± 0.03, 3.16 ± 0.02 and 4.18 ± 0.03 µg/mL against Candida albicans. The essential binding mode active site interactions in the DNA gyrase complex from Staphylococcus aureus based antibacterial drug candidate with 2XCO protein was also investigated and ligand 4a possesses the highest interacting amino acid residues ArgA:1092, PheA:1266, LysA:1043, AlaA:1172, AlaA:1034, TyrA:1099, HisA:1046, HisA:1046 [O11···NH], GlnA:1267 [O12···NE2], GlyA:1041 [N14···O, 3.22 Å], ThrA:1181 [O1···N]. The resulting scaffolds were assessed for ADMET and physico-chemical characteristics using ADMETlab2.0server, SwissADME web as good drugs with oral bioavailability.