Novel Nicotintaldehyde Derivatives via Pd (0) Catalyzed Suzuki Coupling Approach; Characterization, DFT and Molecular Docking and evaluation of anti-antibiofilm, antiquorum sensing activities against Oral pathogens

A very efficient Pd-built catalytic system for the Suzuki Miyaura SM coupling of nicotinaldehydes were developed under gentle reaction conditions. Analytical techniques included FTIR, Uv-Visible, ¹ H NMR, and ¹³ C NMR, whereas computational analysis used during the investigation involved density functional (DFT), Molecular docking PASS, ADMET and drug likeness. In the current investigation, new nicotinaldehyde compounds i;e 2-(2,3-dimethylphenyl) nicotinaldehyde DMPN , 2-(3-bromophenyl) nicotinaldehyde BrPN , 2-(4-(tert-butyl)-[1, 1-biphenyl]-4-yl) nicotinaldehyde tBuBPN were synthesized. In computational analysis HOMO-LUMO band gaps (Egap) were obtained in the range of 0.14947–0.15888 eV. By using spectroscopic analysis such as FTIR, Uv-Visible, ¹ H NMR, and ¹³ C NMR, the structures of new synthesized composites were verified. Molecular docking of compounds revealed stable strong interaction with 1JIJ and 2XET. All drug molecules followed drug likeness rules and PASS analysis revealed significant antimicrobial potential high confidence interval (0.329–0.751). The antimicrobial evaluation of tested molecules revealed significant inhibition of oral pathogens including Pseudomonas aeruginosa, Bacillus chungangensis ^{1 ,} Bacillus paramycoides, Bacillus chungangensis ² and Paenibacillus dendritiformis (MIC 1.56–49.2µg/mL). Further significant antibiofilm were recorded in case of DMPN (1.56–6.24 µg/mL) and M2 (MIC 1.56–6.24 µg/mL), whereas all three compounds presented moderate (54–57%) antiquorum sensing activity. It was therefore concluded that compounds DMPN and BrPN possessed strong activities against oral pathogens.