Density Functional Theory (Powerful tools in drug Discovery).

in Proof of Brain3 years ago

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.

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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

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With DFT method and Molecular docking, I should be able to predict the anticancer activity.
I pray for better result


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