In Silico ADME and Toxicity Prediction of Benzimidazole Derivatives and Its Cobalt Coordination Compounds. Synthesis, Characterization and Crystal Structure

Abstract

As a result of the synthesis, three new solids, cobalt (II) coordination compounds with benzimidazole derivatives, and chlorides were obtained. The ligands that were used in the synthesis were specially synthesized and were commercially unavailable. During the synthesis, a single crystal of the complex with the L1 ligand was obtained and the crystal structure was refined. All coordination compounds were characterized by elemental analysis, infrared spectroscopy, and thermogravimetric analysis. All the obtained data allowed one to determine the formulas of the new compounds, as well as to determine the method of metal–ligand coordination. Thermal analysis allowed to know the temperature stability of the compounds, solids intermediate and final products of pyrolysis. Additionally, volatile decomposition and fragmentation products have been identified. The toxicity of the compounds and their bioavailability were determined using in silico methods. By predicting activity on cell lines, the potential use of compounds as chemotherapeutic agents has been specified. The blood-brain barrier crossing and the gastrointestinal absorption were defined. Pharmaceutical biodistribution was also simulated.