Natural Product-Inspired Drug Discovery: From Molecular Design to Safety and Translational Pharmacology
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 28 February 2026 | Viewed by 16
Special Issue Editors
Interests: medicinal and pharmaceutical chemistry; bioactivity; natural products; drug discovery; breast and prostate tumors; molecular modeling; molecular cell biology; cancer recurrence; cancer cell motility
Special Issues, Collections and Topics in MDPI journals
Interests: nutraceuticals; natural products and medicinal chemistry; oxidative stress and inflammation; cancer therapeutics; molecular pharmacology; signal transduction pathways
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
About 50% of today’s pharmaceuticals are natural products (NPs), NPs derivatives, NPs-mimics or synthetics based on NPs pharmacophores or mimics. The most successful areas of NP-based drugs are oncology, infectious diseases, and CNS-related directions including neurodegenerative diseases, cognitive impairment, and pain control. Plant, microbial, and marine fauna-derived NPs/secondary metabolites are viable regioselective biochemical and molecular probes because their biosynthesis is highly regioselective and enzymatic-driven. Several preclinical and clinical lead entities failed to earn the FDA approval and never entered the therapeutic market due to possible serious off-target effects, poor pharmacokinetics (PKs), pharmacodynamics (PDs), metabolic or pharmacogenomics profiles. Thus, it is imperative to implement early molecular design strategies to avoid subsequent translational drawbacks. Furthermore, utilizing progressing RNA/DNA sequencing technologies, bioinformatics, artificial intelligence/machine learning, PKs/PDs and metabolic modeling tools can significantly improve subsequent clinical outcomes, safety, and selectivity of NPs-based lead entities and therefore eliminate subsequent druggability failures. This special issue welcomes studies dealing with NPs-based molecular design targeting prospective molecular pathway, safety, PKs/PDs and translational selectivity studies aiming at enhancing and assuring clinical success.
Prof. Dr. Khalid A. El Sayed
Dr. Hassan Y. Ebrahim
Guest Editors
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Keywords
- metabolism
- molecular design
- molecular mechanistic pathways
- natural products
- PKs/PDs
- RNA/DNA Sequencing
- toxicity/safety
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