Design and Evaluation of Mn(II) Cysteine-Alanine Dithiocarbamate Complexes: Insights from Molecular Docking and Cytotoxicity Against MCF-7 Breast Cancer Cells

Abstract

This study aims to synthesize, characterize, and evaluate the anticancer potential of a manganese(II) cysteine-alanine dithiocarbamate complex to overcome challenges posed by drug resistance in breast cancer treatment. The Mn(II) cysteine-alanine dithiocarbamate complex was synthesized using manganese chloride, alanine, cysteine, and carbon disulfide under controlled conditions. The synthesized complex exhibited strong thermal stability (melting point: 200 – 218 °C) and weak electrolyte behavior (conductivity: 1.5 mS/cm at 28 °C). Characterization techniques included UV-Vis (absorption peaks at 253, 274, 284, 294, and 305 nm), FTIR (notable bands at 3338.78, 2918.30, 1597.06 and 689.30 cm⁻¹), XRD (sharp peaks at 28°, 32°, 43°, 60°, lattice parameters a = 3.40 Å, b = 2.48 Å), and SEM-EDS (porous morphology with dominant Mn and S content). Molecular docking revealed strong interactions with estrogen receptor alpha (ERα) through hydrogen bonds, van der Waals forces, and salt bridges, with a binding energy of −59.93 kJ/mol. Cytotoxicity was evaluated on MCF-7 cells using the MTS assay, revealing a dose-dependent inhibition with an IC50 value of 61.66 µg/mL. The Mn(II) cysteine-alanine dithiocarbamate complex exhibits promising structural stability, receptor binding affinity, and cytotoxic potential against MCF-7 breast cancer cells, highlighting its potential as an effective and selective anticancer agent. HIGHLIGHTS A novel Mn(II) cysteine-alanine dithiocarbamate complex was successfully synthesized and structurally characterized using UV-Vis, FTIR, XRD, SEM, and EDS. The complex exhibits good thermal stability (melting point 200–218 °C) and behaves as a weak electrolyte with conductivity of 1.5 mS/cm. Molecular docking analysis shows strong binding affinity to estrogen receptor alpha (ERα), stabilized by hydrogen bonds, van der Waals forces, and salt bridges. The complex demonstrates dose-dependent cytotoxicity against MCF-7 breast cancer cells with an IC₅₀ value of 61.66 µg/mL. The Mn(II) complex shows promising potential as an aternative metal-based anticancer agent, with comparable or better activity than similar Mn-based compounds. GRAPHICAL ABSTRACT

Access to Document

Other files and links

• Link to publication in Scopus
• Open Access Version Available

Fingerprint