In silico prediction of some indole derivatives against virb8 from Brucella suis and cyanobacterial membrane-bound manganese superoxide dismutase

This study investigates green chemistry methods to design the indole derivatives with potential medicinal properties. When benzaldehyde compounds react with phenyl hydrazine and ortho-phosphoric acid in an acidic environment, synthesized the indole derivatives. There are two proteins chosen from the protein data bank: the crystal structure of VirB8 from Brucella suis (PDB ID: 2BHM) for evaluation of antibacterial potential and a type of manganese superoxide dismutase (MnSOD) from cyanobacteria (PDB ID: 1GV3) for antioxidant potential. The molecule 3g had the best docking score of -10.4 with the crystal structure of VirB8 from Brucella suis (PDB ID 2BHM), which means it has a strong ability to bind to the target receptor. The molecule 3j had the best docking score of -10.4 against manganese superoxide dismutase (MnSOD) in the membrane of cyanobacteria (PDB ID: 1GV3), showing that it strongly attaches to the target receptor. The result suggests that it has a strong affinity for binding to the target receptor. This result indicates that it has a strong affinity for the target receptor. The metronidazole is taken as a standard for comparison purposes and has a molecular docking score of -6.5 against the crystal structure of VirB8 from Brucella suis. Ascorbic acid is used as a standard. It has a molecular docking score of -5.7 against manganese superoxide dismutase (MnSOD), which is attached to the membrane of cyanobacteria. The remaining design molecules demonstrated excellent docking scores for both proteins when compared to the standard molecules, metronidazole and ascorbic acid. In this study, ProtTox II Software was used to predict the in silico toxicity of all the design molecules. It was found that molecules 3l and metronidazole were respiratory toxic, while compounds 3g, 3k, 3p, and 3r were neurotoxic. All designed molecules were screened for the drug-likeness property and obeyed the criteria of the Lipinski rule of five.