Organotin (IV) complexes: Synthesis, characterization, DFT, and molecular docking studies unveiling their potential biomedical uses

Abstract

This study investigates organotin (IV) complexes derived from the recently synthesized quinazoline Schiff base ligand (L). The research involves synthesizing and characterizing these complexes, including elemental analysis, UV–visible, FT-IR, mass spectra, and conductometric measurements. Advanced studies such as density functional theory (DFT) are employed to gain insights into the stable electronic configuration. Specifically, the study explores the proposed geometry, revealing a distorted octahedral structure for the complexes. The findings contribute as critical molecular characteristics of these newly synthesized complexes, paving the way for potential applications in diverse fields, including medicinal chemistry. Through an investigation into the antimicrobial properties, the efficacy of the synthesized compounds was assessed against a diverse range of bacterial and fungal strains. Remarkably, the complexes demonstrated significant antimicrobial activities, showing potential applications in combating various microbial infections. In an extended exploration of their medical utility, the compounds were examined for their antibiotic properties against Helicobacter pylori. The Schiff base and its metal complexes emerged as promising antibiotics with notable efficacy against H. pylori, suggesting their potential in addressing infections associated with this bacterium. Furthermore, the antitumor potential of the synthesized complexes was investigated, focusing on their impact on MCF-7 (Breast carcinoma) cells. The organotin (IV) Schiff base complexes in this research showed remarkable efficacy, evidenced by their notably low IC₅₀ values (9, 10, 11 μg/mL) in comparison with cisplatin. In addition to their potent antitumor effects, these complexes exhibited reduced cytotoxicity toward normal cells (VERO cells) compared with cisplatin. The investigation extends to molecular docking, where this approach aims to elucidate their interactions with specific protein structures, including (2JFZ, 1SC7, and 6W41). The primary objective is to clarify the potential properties of these compounds, focusing on their antibiotic efficacy, anti-H. pylori activity, antitumor potential, and anti-COVID-19 properties.