Synthesis of new nicotintaldehyde derivatives via Pd(0) catalyzed suzuki coupling with structural characterization and co-combined computational-experimental evaluation against oral pathogens.

A highly efficient Pd-built catalytic system for the Suzuki Miyaura coupling of nicotinaldehyde was developed under gentle reaction conditions. Analytical techniques included FTIR, Uv-Visible, H NMR, and C NMR, whereas computational analysis used during the investigation involved DFT (density functional theory), Molecular docking, PASS, ADMET and drug likeness. In the current investigation, new nicotinaldehyde derivatives were synthesized via a Pd(0)-catalyzed Suzuki coupling reaction. The structures of newly synthesized composites was verified by using FTIR, Uv-Visible, H NMR, and C NMR. All drug molecules followed drug likeness rules and PASS analysis revealed significant antimicrobial potential with high confidence interval (p value 0.329-0.751). The compounds were further assessed for interaction on targets including 1JIJ and 2XCT using molecular docking. In DFT analysis HOMO-LUMO band gaps (Egap) were obtained in the range of 0.14947-0.15888 eV. In vitro investigations showed significant antimicrobial inhibition against oral pathogens including Pseudomonas aeruginosa, Bacillus chungangensis Bacillus paramycoides, Bacillus chungangensis and Paenibacillus dendritiformis (MIC 1.56-49.2 µg/mL). Further a reportable antibiofilm activity was recorded in case of DMPN (1.56-6.24 µg/mL) and BrPN (MIC 1.56-6.24 µg/mL), whereas all three compounds presented moderate (54-57%) antiquorum sensing activity. It was therefore concluded that DMPN and BrPN possessed significant antibiofilm and antiquorum sensing activities against oral pathogens.