Synthesis, computer-aided ADMET prediction, and molecular docking of novel 3,5,6-trichloropyridin-2-yl derivatives as potential antimicrobial agents

3,5,6-Trichloropyridin-2-yl derivatives were synthesized and tested for antimicrobial activity. The chemical structures were inferred from the correct accurate spectroscopic and analytical data of the H-1-NMR, C-13-NMR, and MS techniques. The compounds were examined and screened for their in vitro antibacterial activity against Bacillus cereus (G+), Staphylococcus aureus (G+), Escherichia coli (G-), and Pseudomonas aeruginosa (G-). In addition, the compounds were evaluated as candidacidal agents against Candida albicans. Compounds 5, 7, and 8 were superior against bacteria to the standard. In both in vitro experiments and in silico studies, these compounds proved to be the most effective against bacteria and candida. A number of parameters relating to the physicochemical properties, drug-likeness, and ADMET parameters have been simulated. Lipinski's parameter assessment showed that the synthesized compounds had good permeability in biological membranes and good gastrointestinal absorption (Log S of -4.06 to -5.77 and PSA <140). Molecular docking to the active sites of penicillin-binding protein 2a (PDB: 1VQQ), and lanosterol 14-alpha demethylase (PDB 1EA1), as target proteins, revealed that most compounds displayed minimal binding energy and have a good affinity toward the active pocket of each enzyme. This is the first article to describe the antimicrobial properties of 3,5,6-trichloropyridin-2-yl-based molecules derivatives.