Natural Product in Drug Discovery: Chem-Bioinformatic and Bioactive Compounds Identification

Dear Colleagues,

Drug development requires investigating the interactions of a large number of prospective candidates with potential interacting (macro)molecules, which is a laborious process. Because of this, any strategy that may speed up the process by providing an initial screening and identification of intriguing compounds as potential drug candidates prior to in vitro and in vivo evaluation may be of interest. In order to find compounds that potentially meet the requirements for drug development, molecular docking is an important tool. The used approaches replicate the interaction of ligands (small molecules or peptides) in monomeric or oligomeric forms with corresponding receptors. The temperature of the complex, entropy, and scoring function of the generated solutions are used to assess how the ligand interacts with the receptor. More and more open source and commercial software has been released in recent years. The availability and distribution of free libraries containing chemical structures have also helped hasten the deployment of this procedure. Natural compounds with specific pharmacological effects can be used to treat a wide variety of disorders. Natural products have served as key sources for medicinal ingredients and still do today. The complexity of natural compounds' structures, as well as their abundance in food, plants, and marine organisms, have served as the impetus for the development of modern medicine. Numerous pharmaceutical drugs have been developed as a result of the chemical makeup and structural similarities of natural compounds. Natural products have experienced a renaissance recently as a result of increased sensitivity to nature-related themes and improvements in bioinformatic modeling, screening, isolation, characterization, and optimization methodologies. Due to this, natural products are being used more and more in the creation and development of modern drugs. This has led to significant advances in the pharmaceutical industry and positive outcomes for pathologies for which there are still limited treatment choices available. This Special Issue calls for researchers to contribute and share their work concerning:

1. Original research/review articles on chemical bioinformatics modeling for drug discovery;
2. Original research/review articles on the study of naturally occurring compounds for their consideration as potential drugs;
3. Original research/review articles on alternative synthetic routes to obtain natural bioactive molecules;
4. Original research/review articles on the incorporation of biologically active natural/semisynthetic compounds and methods for optimizing their biological activity.

Prof. Dr. Marilena Kampa
Guest Editor

Dr. Athanasios A. Panagiotopoulos
Guest Editor Assistant

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• chemical libraries
• cheminformatics
• drug delivery systems
• drug design
• drug metabolism
• drug repurposing
• high-throughput screening
• lead optimization
• medicinal chemistry
• molecular docking
• molecular modeling
• natural products
• pharmacokinetics
• pharmacology
• structure–activity relationships (SAR)
• target identification
• virtual screening