In-silico perspectives of new Schiff base cobalt complexes as potential drug candidates

The use of molecular docking to predict interactions between drug candidates and biological targets has evolved a new perspective in medicine. Understanding mechanisms of action, both experimentally and in silico, is important in drug development. Based on this, new Schiff base cobalt(II) complexes containing aminophenol moiety; bis(2-((E)-(4-methoxy benzylidene)amino) phenoxy) cobalt (complex(1), bis(2-((E)-(4-chloro benzylidene) amino) phenoxy)cobalt (complex(2) and bis(2-((E)-(4 nitro benzylidene) amino) phenoxy )cobalt (complex(3) was evaluated for its drug properties against B-DNA. Molecular docking was carried out to establish the interactions of B-DNA and cobalt complexes, evaluate drug-likeness, and toxicity profile. The results obtained were compared with the experimental DNA report. The result showed that all the cobalt complexes exhibited one or more hydrogen bonding interactions with residue B-DNA, as the cobalt complexes revealed binding of the minor groove of Adenine-Thymine rich DNA segments. Van der Waals and hydrogen bonding interactions were observed, which is consistent with the experimental DNA results. From the inhibition of kinases and proteases, the bioactivity scores of the cobalt complexes suggest a moderate interaction with drug targets. Our study also revealed that all cobalt complexes are non-inhibitors of the human ether-a-go-go related gene and are not mutagenic except the nitro-substituted complex 3. Evidently, complex 1 exhibited the highest bioactivity, and this can be developed as a drug candidate. KEY WORDS: Cobalt complex, DNA, Drug-likeness, In-silico, Toxicity Bull. Chem. Soc. Ethiop. 2026, 40(2), 413-428 DOI: https://dx.doi.org/10.4314/bcse.v40i2.11