Synthesis, characterization and bioactivity of novel 8-hydroxyquinoline derivatives: Experimental, molecular docking, DFT and POM analyses

• Published in: Journal of molecular structure 2022-06, Vol.1258, p.132688, Article 132688
• Main Authors: Rbaa, Mohamed, Haida, Sara, Tuzun, Burak, hichar, Abdelhadi, Hassane, Anouar El, Kribii, Abderahim, Lakhrissi, Younes, Hadda, Taibi Ben, Zarrouk, Abdelkader, Lakhrissi, Brahim, Berdimurodov, Elyor
• Format: Article
• Language: English
• Subjects: Biological activity; Organic synthesis; Spectroscopic characterization; Theoretical model
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.132688

•The bioactivity of organic compounds was firstly investigated.•Activity of molecules were theoretically computed by the DFT.•The organic compounds have two synergetic antibacterial pharmacophore sites.•The bioactivity against cancer proteins were compared with the studied compounds.•Pharmacological properties were theoretically computed by the POM calculations. In this present research work, new 8-hydroxyquinoline derivatives were synthesized and their molecular structures were confirmed by the 1H NMR, 13C NMR, IR and elemental analysis. The antioxidant activity of the synthesized compounds is evaluated through their capacity to scavenge 2,2-di-phenyl-1-picrylhydrazyl (DPPH) free radicals. In addition, their antibacterial activity was examined against bacterial strains of S. aureus, K. pneumonia, and E. coli. The obtained results showed that the antibacterial activity of studied compounds for Gram-positive and Gram-negative is higher than Penicillin G. The theoretical properties of selected compounds was computed by the DFT method. POM analysis (Petra/Osiris/Molinspiration) of studied molecules has been done. Their biological activities were compared against breast, liver and lung cancer proteins. The obtained results showed the synthesized derivatives were effective antibacterial and antioxidant agents against various biological material. [Display omitted]