Metal–Organic Framework MIL-101 as an Efficient Heterogeneous Catalyst for Clean Synthesis of Benzothiazoles and Single Crystal X-Ray Diffraction, Quantum Chemical Studies, Electrochemical Performance, Molecular Docking and DNA Interactions

Abstract

Benzothiazoles have emerged as a prominent area of research in recent years due to their broad spectrum of biological activities. These heterocyclic compounds, which contain thiazole and benzene rings in their molecular structure, exhibit a wide range of pharmacological effects, including anticancer, antimicrobial, antifungal, antiparasitic, anti-inflammatory, and antitubercular activities. In this study, benzo[d]thiazole derivatives 1 and 2 were synthesized in good yield using catalyst MIL101. The structures of these compounds were analyzed using elemental analysis, IR, 1H, 13C NMR and single crystal X-ray diffraction. The quantum chemical calculations of ‎these compounds were performed density functional theory method, DGDZVP base set and B3LYP ‎functions with Gaussian09W software package. The electrochemical properties of these compounds were investigated by cyclic voltammetry technique on a glassy carbon electrode. In addition, the interactions of the compounds with DNA were investigated by electrochemical, spectrophotometric and molecular docking techniques. It was observed that the chemical calculations and molecular docking results were compatible with each other. © 2025 Wiley-VCH GmbH.