A Computational Study of Chalcone Derived Cu(II) and Zn (II) Complexes

Abstract

The simplicity of chalcone chemistry, coupled with the ease of structural modification and straightforward synthesis, has made them a focal point for medicinal chemists exploring a wide range of biological applications. Chalcone derivatives, renowned for their diverse biological activities, have gained significant attention in recent years. In this chapter, we employed computational methods to investigate the physicochemical properties of Cu(II) and Zn(II) complexes derived from various chalcone derivatives which lead to the identification of drug likeness. Computational predictions offer a powerful tool for accelerating drug discovery. By predicting molecular structure, properties, and potential side effects, these techniques can help identify promising lead compounds and optimize their design. Additionally, computational methods can aid in the identification of disease-specific targets, streamlining the development process. Careful consideration of ADMET properties, pharmacokinetics, metabolism, and safety profiles is essential to ensure the clinical viability of these compounds. The results obtained provide insights into the factors influencing the stability, reactivity, and potential biological activity of these metal complexes.