Molecular Docking


Molecular docking has been used as a highly efficient method in determination of ligand-enzyme interactions. Ligands with predetermined reactivity characteristics are docked to possible binding sites and resulting interaction profiles characterized on the basis of docking scoring.

Our current project is on the investigation of electronic structure properties and bioactive nature of estrogen receptor inhibitors via quantum mechanic methods and molecular docking.

Representative publications can be found below:

Experimental and DFT analysis of structural and spectroscopic features of nitroterephthalic acid, and computational insights into its molecular interactions with hER-α via molecular docking

Synthesis, structural and spectroscopic features, and investigation of bioactive nature of a novel organic-inorganic hybrid material 1H-1,2,4-triazole-4-ium trioxonitrate

Experimental FTIR and FT-Raman and theoretical studies on the molecular structures of monomer and dimer of 3-thiopheneacrylic acid