Molecular Docking and Density Functional Theory Applications in Chemical Systems

Molecular docking and density functional theory (DFT) represent complementary computational strategies that have become central to contemporary chemical research. Molecular docking is employed to predict the preferred orientation and binding affinity of small molecules within the active sites of target macromolecules, thereby guiding drug discovery and catalyst design. Density functional theory provides a quantum mechanical framework for modelling electronic structure, enabling calculation of energies, charge distributions and spectroscopic properties of molecules. When combined, these methods permit the rapid screening of binding events and the detailed characterisation of electronic factors that govern reactivity. Applications range from enzyme–inhibitor design to the optimisation of organic photovoltaic materials, with practical outcomes such as hit identification in medicinal chemistry, rational modification of ligand frameworks and elucidation of non-covalent interaction networks in supramolecular assemblies. The global significance is reflected in accelerated lead generation for therapeutics, improved catalyst efficiency and deeper insight into fundamental mechanisms of chemical transformation.

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Molecular Docking and Density Functional Theory Applications in Chemical Systems publication trend

The graph below shows the total number of articles in molecular docking and density functional theory applications in chemical systems across all publications each year (not limited to Nature Index journals).

Technical terms

Molecular docking: A computational technique for predicting the preferred binding orientation and affinity between two molecules, typically a ligand and a macromolecular target.

Density functional theory (DFT): A quantum mechanical method that models the electronic structure of atoms and molecules by using electron density rather than wavefunctions to calculate energies and properties.

Frontier molecular orbitals: The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) that dominate a molecule’s reactivity and govern electron donation or acceptance.

Non-covalent interactions: Weak reversible forces—including hydrogen bonds, van der Waals contacts and electrostatic attractions—that stabilise molecular complexes and supramolecular assemblies.

References

1. Understanding the electronic structure of the alkaloid in scorpion venom through drug adsorption and molecular docking studies on COVID-19 proteins. Chemical Physics Impact (2023).
2. DFT evaluation of the effects of OH, NH2 and Br substituents on the properties of 2,2′-bipyridine derivatives. Journal of Taibah University for Science (2020).
3. Role of Non-Covalent Interactions in Novel Supramolecular Compound, Bis(4-phenylpiperazin-1-ium) Oxalate Dihydrate: Synthesis, Molecular Structure, Thermal Characterization, Spectroscopic Properties and Quantum Chemical Study. Crystals (2023).