Synthesis and Characterization of Schiff Base Compounds with High Therapeutic Potential Against Cancer and Coronaviruses Based on Molecular Docking Method

Articles in Press

Document Type : Original Article

Authors

1 Department of Chemistry, Semnan University, Semnan, Iran

2 Faculty of Chemistry, Adam Mickiewicz University, Uniwersytetu Poznansiego 8, 61-614 Poznan, Poland

10.22075/chem.2025.37193.2355

Abstract

In recent decades, cancer has become the second leading cause of death worldwide, with its resistance to conventional treatments such as chemotherapy posing significant challenges. One of the key therapeutic targets in cancer treatment is the BCL-2(4LXD) protein, which plays a crucial role in inhibiting apoptosis and promoting cancer cell survival. Meanwhile, the coronavirus has emerged as a major global crisis in the 21st century. In this context, the design of Schiff base compounds, which can coordinate with transition metals and inhibit target proteins, has gained considerable importance in pharmaceutical and biotechnological research. In this study, a novel Schiff base ligand derived from 2,5-dihydroxybenzaldehyde and 2-aminobenzyl alcohol, along with its Nickel(II) complex, was synthesized and characterized. Molecular docking analysis revealed that these compounds exhibit significant inhibitory potential against the coronavirus main protease (PDB ID: 6Y2F) and the cancer-related BCL-2 protein (PDB ID: 4LXD). The negative binding energies indicate favorable and stable interactions between the compounds and the target proteins. To evaluate the binding potential of the synthesized Schiff base compounds, their total energy values were compared with those of two reference drugs: Crizotinib (an anticancer agent) and Chloroquine (an antiviral agent). These results suggest that both the free ligand and its Nickel(II) complex may serve as promising therapeutic candidates for the treatment of cancer and COVID-19.

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Applied Chemistry Today

Articles in Press, Accepted Manuscript
Available Online from 13 July 2025

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