Computational Development of Pyrazole Derivatives by Docking, Virtual Screening, and Admet Predictions

Abstract

Heterocyclic chemistry is an excellent origin of medicinal chemistry, where a wide range of molecules with a potent biological activity was identified. Most of these molecules have complex structures with heteroatoms that pose a high affinity or inhibition towards the human protein, most likely for the biological activity towards many diseases. Pyrazole is an outstanding pharmacophore with a wide range of pharmacological representations. In the current study, a library of pyrazole molecules were developed and structurally confirmed by various spectral techniques, including chromatographic analysis. These molecules are also digitally screened for estimation of the biological potency by virtual screening. Molecular docking is a helpful tool to predict probable biological activity towards human biological systems. The ADMET prediction tool is used to estimate protein adsorption/activity. Distribution, metabolism, excretion, and toxicity were predicted between ligand and human cell lines called cyclin-dependent kinase (CDK). A human variant 1G1I is obtained from protein bank ^ref sources is developed here. These molecules are also estimated for their anticancer and Antioxidant activity.