Application of density functional theory (DFT) and response surface methodology (RSM) in drug discovery

Density functional theory (DFT) is the most extensively used and renowned quantum theory for calculating the electronic structures of atoms and molecules. DFT is used in drug modeling research to explore the exact electronic characteristics of isolated drug molecules and drug delivery systems, as well as in synergy with MM-based techniques to analyze drug-receptor interactions. DFT gives chemical accuracy that MM cannot achieve, making it especially effective for understanding reaction processes when drug compounds bind to enzyme active sites. As a result, DFT is useful for both describing pharmacological characteristics and their inhibitory impacts on drug targets. DFT can accurately represent biologically significant molecular systems at a lower computing cost than other approaches, making it a popular approach. The current chapter discusses the potential uses of DFT in drug designing of the phytocompounds and response surface methodology for modeling and optimization of diverse pharmacological systems.