Synthesis, spectroscopic characterization, Hirshfeld surface analysis, biological activity studies, and molecular docking investigation of a cobalt (II) porphyrin complex

This work involved spectroscopic studies, Hirshfeld surface analysis and antimicrobial evaluation against bacterial and fungal species, and computational docking analysis of the [CoII(OEP)].2NBA complex (I), where (OEP is 2,3,7,8,12,13,17,18-octaethylporphyrin) and (NBA is 2-nitrobenzaldehyde). The structure of complex (I) reveals an interaction between the Co(II) center and the NBA ring, with a centroid–metal separation of 3.508(6) Å. Furthermore, the NBA molecule exhibits an intramolecular C—H…O hydrogen bond. Bioactivity studies concluded that cobalt porphyrin holds promise as an important new antibacterial agent, generating outstanding inhibition zones measuring 22.5 mm was observed for Bacillus subtilis and 20 mm observed for Staphylococcus aureus. Molecular docking analysis was conducted to determine how strongly complex (I) interacts with the catalytic sites of bacterial proteins, including Bacillus subtilis (1C9E), Staphylococcus aureus (8ADR), Pseudomonas aeruginosa (7EMR), Escherichia coli (1ECL), Candida Albicans (5FSA), and Aspergillus fumigatus (4UYL). The analysis was conducted to determine the level of interaction involved in antibacterial recognition.