Density-functional theory (DFT) is a computational quantum mechanical modelling method usually used to investigate the electronic structure of a molecule. It generate the electronic properties of compound and these properties can be used to predict the biological activities of a drug. Properties generated by DFT include Energy of Highest Occupied Molecular Orbital (HOMO), Energy of Lowest Unoccupied Molecular Orbital (LUMO), Band gap energy, Total energy of the molecule, Enthapy , Entropy an so on. From these properties, we can predict a drug-like molecule. For example, a compound with high HOMO values and Low LUMO values will generally be more reactive. energy of HOMO denote the ability of a molecule to donate electron to nearby molecule while that of LUMO denote the ability to accept electron from a molecule. Since a Drug work effectively by forming a strong bond with protein. A drug like compound should be able to donate electron from the protein and should be able to accept electron from the protein as well.
DFT is a Computational method, One of the software usually used is Spartan Software.
Currently working on Cancer work using DFT and Molecular docking. The Compound has been synthesize but the anticancer activities has not been predicted.
The Compound Is shown below
With DFT method and Molecular docking, I should be able to predict the anticancer activity.
I pray for better result