Design, Synthesis and Molecular Docking Study of Some Quinoline Derivatives

Abstract Heterocyclic nucleus are considered essential in medicinal chemistry and provides a model for developing several therapeutic agents such as drugs with a wide antibacterial spectrum. In an attempt to obtain a new antibacterial agent, new quinolone derivatives containing triazole and thiadiazole have prepared via a straightforward method. The newly synthesized products' chemical structures have invistigated their FT-IR, 1H NMR, 13C NMR, and Mass techniques. A good yield was found for all the prepared derivatives varying from 74-79%. Molecular docking studies of the synthesized compounds showed only one compound, 6c, which has the same ranking from the in vitro and silicon test results on Gram-negative bacteria. Also, several compounds have close rankings, such as compound 5 (ranks 13 and 14) and compound 6c (ranks 6 and 5) in Gram-positive bacteria, as well as compound 7a (ranks 13 and 12), compound 7c (ranks 1 and 2), and compound 7d (ranks 12 and 13) in Gram-negative bacteria. However, there is one exciting compound, 7c, which shows very high rankings (ranks 1 and 2) in Gram-negative bacteria. This suggests that the compound has potential as an antimicrobial in Gram-negative bacteria, with an ampicillin-like mechanism of action targeting the bacteria's Penicillin-binding proteins.