Phytochemical and Pharmacological Evaluation of Natural Products

Dear Colleagues,

Natural products are metabolites originating from living organisms and in particular from plants, microorganisms, and animals. These provide a myriad of active compounds, serving as a continuous source for drug discovery. Remarkably, half of the drugs approved during the last 15 years are natural-product-based.

Phytochemical evaluation is a major tool in understanding natural product content and composition. Such evaluation contributes important information regarding the wide variety of phytochemicals present in the organism, in addition to compound structure. In turn, this information enables a better understanding of pharmacological activities and sheds light on the structure–activity relationship. Evaluation ranges from a basic phytochemical screening, involving simple tools (e.g., spectroptometric methods) to gain an image of phytochemical groups, to detailed isolation and identification of novel compounds using high-end chemical analysis, including GC–MS and NMR for accurate structure determination. Isolation steps of compounds of interest as well as structural elucidation form the basis of drug discovery and provide a template for the deployment of computer-aided drug design tools for rational modifications of the isolated natural product.

Pharmacological evaluation is mandatory in profiling the activities of natural products and can exploit computational lead design strategies for either unravelling mechanistic aspects or toward evolving more active congeners. Using different docking algorithms, natural products can be screened against pharmacological receptors to compute ligand–receptor interaction energies or to generate pharmacophore models. With molecular dynamics simulation, the effect of receptor flexibility and water molecules can be captured and assessed in a time-dependent manner. Filtering based on physicochemical descriptors and ADMET profiling using computational modeling is also possible for the selection and prioritization of natural-product-based compounds for further testing. Thus, the combined data from both experimental and simulation perspectives are significant and valuable to our understanding of potential applications.

We invite researchers to contribute with original and review articles presenting their work in natural product evaluation, in respect of phytochemistry and pharmacology. We welcome papers presenting and discussing the various steps of phytochemical evaluation of known and less known origins, with an emphasis on works which include phytochemical and pharmacological evaluations as well as computational studies into the structures and pharmacological mechanisms of natural products. These evaluations should preferably integrate the presented information and perspectives into a deeper understanding of structure–activity relations.

Prof. Dr. Hilal Zaid
Dr. Zipora Tietel
Prof. Dr. Birgit Strodel
Dr. Olujide Olubiyi
Guest Editors

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