Natural Products in Drug Discovery: Integrating Molecular Modeling and Experimental Pharmacology

Dear Colleagues,

Natural products remain a primary source of novel chemical entities for drug discovery, offering unprecedented structural diversity and diverse bioactivities. However, translating complex natural extracts or isolated metabolites into viable therapeutic leads requires a precise understanding of their molecular-level biological effects. Modern molecular pharmacology increasingly relies on the synergy between advanced computational methodologies such as molecular docking, molecular dynamics simulations, virtual screening, and network pharmacology and rigorous experimental validation to elucidate how bioactive molecules interact with their biological targets.

This Special Issue highlights novel breakthroughs and integrative approaches in the discovery, characterization, and mechanistic evaluation of natural compounds. By bridging in silico predictions with in vitro, ex vivo, or in vivo experimental findings, this collection aligns directly with the scope of Current Issues in Molecular Biology by emphasizing molecular mechanisms of action, target identification, structural dynamics, and receptor–ligand functional relationships. The primary goal is to assemble a high-quality collection of studies that advance our molecular understanding of natural products in modern drug development.

In this Special Issue, original research articles and reviews are welcome. Research areas may include, but are not limited to, the following topics focused on the molecular scale:

• Molecular docking or molecular dynamics simulations combined with experimental validation of ligand-target interactions.
• Virtual screening of natural compound libraries followed by experimental confirmation of biological activity.
• Network pharmacology predictions supported by experimental assessment of multi-target bioactivity.
• In silico prediction combined with experimental evaluation of ADMET profiles and molecular toxicity.
• Computational modeling of signaling pathway targets validated through experimental elucidation of molecular mechanisms.

I look forward to receiving your contributions.

Dr. Walter Roman-Junior
Prof. Dr. Luísa Mota Da Silva
Guest Editors

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