Applications of Conceptual Density Functional Theory to the Chemistry and Discovery of Bioactive Compounds
This special issue belongs to the section "Medicinal Chemistry".
Special Issue Information
Dear Colleagues,
It is well known that bioactive compounds are beneficial to human health and have therapeutic potential. It is necessary to understand the molecular mechanism to guide the rational design of synthetic analogues with improved biological activity and pharmacological properties. From a molecular point of view, the chemical reactivity and biological activity of bioactive compounds are correlated. However, the structural characterization of bioactive compounds–biomacromolecule complexes is challenging to elucidate the structure–activity relationship.
The significance of this Special Issue lies not only in the conceptual DFT that can be used to explore the molecular mechanism, but also in providing insights from QSAR, molecular docking, and molecular dynamic and quantum chemical studies to predict and explain the inhibitory effect of natural bioactive compounds. This Special Issue covers all types of bioactive compounds and collects original research and review articles on the mechanism of action and discovery from the experimental and theoretical investigation of covalent and non-covalent interactions of bioactive compounds.
Prof. Dr. Chia Ming Chang
Prof. Dr. Pratim Kumar Chattaraj
Guest Editors
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Keywords
- natural bioactive compounds
- extraction and isolation
- spectroscopic characterization
- experimental biological activity
- conceptual density functional theory
- global and local reactivity descriptors
- QSAR
- molecular docking
- molecular dynamics
- quantum chemical methods
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Published Papers
Pharmaceuticals - ISSN 1424-8247