Benchmarking Mechanistic Structural, Molecular Docking, ADMET and Biological Properties of Methyl- Imidazole Derivatives: Potential Anti-Cancer Agents

Abstract

Abstract The application of computational studies is crucial in optimizing the potential of prospective drug candidates by predicting their most important reactive properties. This approach not only reduces experimental costs but also provides precise methods for experimental achievements. It should be noted that the biological activity and toxicity of a drug is heavily influenced by the number and interaction of its chemical bonds. Heterocyclic compounds, particularly imidazole derivatives, have shown a significant advancement in synthesis, theoretical studies, and applications. Various software were employed, including Gaussian 16W, with GaussView 6.0.16, FMO using the Koopsman’s approximation, molecular docking, natural bond order analysis, pharmacokinetics, as well as ADMET properties, to perform the computational quantum calculations. A range of functional was explored to ensure accuracy and precision in the computational studies of the modeled nitrogen heterocyclic (Imidazole’s). This is particularly necessary as hybrid functional, which provides the best compromise between accuracy and computational effort, form the basis of the majority of practical DFT applications. Furthermore, the modeled compounds using molecular docking to determine their biological activities against various cancer proteins were screened. These findings potentially pave the way for the development of new drugs with enhanced efficacy and reduced toxicity.