Structure characterization, DNA binding, molecular docking and antitumor activity of manganese isothiocyanate complex with neocuproine ligand

• Published in: Polyhedron 2025-02, Vol.267, p.117364, Article 117364
• Main Authors: El-bendary, Mohamed M., Akhdhar, Abdullah, Domyati, Doaa, Ali, Ehab M.M., Davaasuren, Bambar, Jaremko, Mariusz, Badr El-din, Ahmed S., Hussien, Mostafa A.
• Format: Article
• Language: English
• Subjects: Antitumor activities; DNA binding; Manganese neocuproine complex; Molecular docking; Structure characterization
• ISSN: 0277-5387
• DOI: 10.1016/j.poly.2024.117364

A novel complex [Mn(SCN)2(neo)2], (1) was synthesized and structurally characterized by single-crystal X-ray diffraction and spectroscopic methods. The intermolecular hydrogen bonds and π–π stacking interactions stabilize the structure of complex 1 forming a 3D supramolecular network. Complex 1 was subjected to the study of its antitumor activities on three different cancer cell lines. The molecular docking study with three cancer proteins and DNA is done to illustrate the anticancer activities. Finally, the luminescence spectra of complex 1 and neocuproine were studied. [Display omitted] The novel complex of [Mn(SCN)2(neo)2], (1) was isolated at room temperature by mixing aqueous solutions of potassium thiocyanate and 2,9-dimethyl-1,10-phenanthroline (neocuproine) (neo) with that of manganese (II) chloride tetrahydrate. Complex 1 was fully described using FT-IR, UV–vis, and elemental analysis. The crystal structure of complex 1 was solved using single-crystal X-ray diffraction. The distorted octahedral geometry of Mn atom in complex 1 is caused by its chelation by two molecules of neocuproine ligands through four nitrogen atoms and two NCS anions in cis position. The discrete units of complex 1 assemble to create a 3D supramolecular network utilizing H-bonding and π–π stacking interactions. HepG2, HCT116, and MDA are three distinct cancer cell lines that were utilized to assess the anticancer activities of the newly developed complex 1. Using a normal cell line (MRC5), the cytotoxicity and selectivity of the designed complex 1 were assessed. A molecular docking investigation involving three cancer proteins and DNA is conducted to demonstrate the anticancer properties. Additionally, complex 1’s DNA binding ability was estimated using viscometric and spectroscopic methods. Lastly, the luminescence spectra of complex 1 and neocuproine were studied.