Abstract

Density Functional Theory (DFT) is progressively becoming vital for the drug designing process. Since past few years DFT has appeared as a Quantum Mechanical (QM) method which is satisfactorily meticulous as well as competent to be employed in pharmaceutical studies. Biologically important molecular systems can be exactly described using DFT at a lesser computational cost than other methods making it a highly utilized technique. Current review presents prospective applications of DFT in drug design. To begin with, the basis of DFT is discussed. Next, accuracy of DFT for the analysis of drug design is discussed followed by applications of DFT for molecular modeling in drug chemistry. In the end, a summary of all the sections has been presented.

Keywords: Density functional theory (DFT); Drug design; Molecular modeling; Molecular recognition; Drug-Receptor interactions; Biological system

Abbreviation: DFT: Density Functional Theory; QM: Quantum Mechanical; CI: Configuration Interaction; HF: Hartree-Fock; MPn: Møller-Plesset Perturbation Theory