Density Functional Theory for Rational Drug Design and the Prediction of Natural Compounds’ Bioactivity

Dear Colleagues,

Natural compounds have attracted increasing attention over the years for their capacity to assist in various diseases due to their antioxidant, anticancer, anti-inflammatory, antiviral, antibacterial, and other effects. Hence, extensive research has been carried out on natural compounds and their effects on the human body and health. With the development of computational chemistry, various computational methods and approaches have been employed for this purpose, for example, DFT.

Density functional theory (DFT) plays an important role in the study of natural compounds and the development of novel drugs. Theoretical calculations help in understanding the electronic characteristics of compounds and their reactivity, as well as elucidating the underlying mechanisms of their activity (for example, antioxidant activity). DFT is also used in drug design and can provide useful information and predictions of adsorption sites, adsorption energies, interactions between drug molecules and natural compounds or enzymes, etc. Hence, DFT calculations can significantly help in the design of drugs and the study of their activity and interactions.

This Special Issue is dedicated to collecting the latest DFT studies on natural compounds and novel drug design. We invite authors to submit original research or review articles on topics including DFT studies on various natural compounds, the design and characterization of novel drugs, the interactions between drugs and various natural compounds, and the reactions of natural compounds or drugs with biomolecules.

Dr. Ana Amić
Guest Editor

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• natural compounds
• density functional theory (DFT)
• drug design
• theoretical computation
• molecular docking