Natural Bioactive Compounds for Biomedical Applications: Experimental and Theoretical Studies

Dear Colleagues,

Interactions between biological targets and organic molecules, particularly xenobiotics and macromolecules, are essential for many biological processes. Investigations of these interactions are carried out by a variety of spectral methods, i.e., MS, IR, RAMAN, and NMR spectroscopy. On this account, over the last few years, the in silico approach has been successfully involved. New lead compounds are introduced to the market every year. In the field of computational drug design, the identification and characterization of biological targets of interest represent a significant step. Despite the growing number of resolved protein structures, structural determination remains challenging for many heterocyclic ligands and drug targets.

Moreover, structure and spectral analyses of natural bioactive compounds require computational methods as supporting techniques. In these cases, computational spectral analyses and/or ligand-based drug design methods may be used successfully. Advances in structural chemistry methods have provided information on many molecules, making structure-based drug design a powerful tool for drug discovery in both academia and pharmaceutical industry.

This Special Issue is dedicated to the latest research in different medicinal chemistry areas, reporting the general progress in the experimental synthesis and analysis of natural bioactive compounds supported by the in silico approach and trends in investigations of ligand–target interactions. We kindly invite researchers worldwide to submit their original papers or reviews featuring recent developments in the synthesis of natural bioactive compounds and in the analysis of their interactions in the respective chemical environments.

Dr. Jacek Kujawski
Prof. Dr. Przemysław Łukasz Mikołajczak
Prof. Dr. Marcin Ożarowski
Guest Editors

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• medicinal chemistry
• heterocyclic chemistry
• synthetic methods
• heterocyclic natural products
• quantum chemistry
• molecular dynamics
• drug design
• density functional theory
• biological activity