ReviewMolecules (Basel, Switzerland)2024
Uses of Molecular Docking Simulations in Elucidating Synergistic, Additive, and/or Multi-Target (SAM) Effects of Herbal Medicines.
Review in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Sea Medick Volatile Oil: Antioxidant, Insecticidal, In Vitro Cytotoxic Activity on SAF-1 Cells and Anti-Lipoxygenase Assessment via In Vitro and In Silico Methods.Food science & nutrition · 2026Article
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- Computational framework to quantify synergistic ligand activity in insulin secretion and resistance pathways in type 2 diabetes.Journal of computer-aided molecular design · 2026Article
- Ginger Bioactives as Multi-Target Therapeutics: Mechanisms, Delivery Innovation, and Human Health Impact.Nutrients · 2026Review
- Design, Docking, Synthesis, and Biological Evaluation of Pyrazolone Derivatives as Potential Dual-Action Antimicrobial and Antiepileptic Agents.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Article
- Deciphering the Multi-Target Therapeutic Mechanisms of Traditional Chinese Medicine Against Alzheimer's Disease: A Network Pharmacology Perspective.Drug design, development and therapy · 2026Review
- Leonurine (SCM-198) exerts protective effects on pancreatic β-cells in type 1 diabetes by modulating the Bax/Bcl-2/Caspase-3 signaling pathway.BMC complementary medicine and therapies · 2025Article
- A Direct Relationship Between 'Blood Stasis' and Fibrinaloid Microclots in Chronic, Inflammatory, and Vascular Diseases, and Some Traditional Natural Products Approaches to Treatment.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Artificial Intelligence Models and Tools for the Assessment of Drug-Herb Interactions.Pharmaceuticals (Basel, Switzerland) · 2025Review
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Abstract
The philosophy of herbal medicines is that they contain multiple active components that target many aspects of a given disease. This is in line with the recent multiple-target strategy adopted due to shortcomings with the previous "magic bullet", single-target strategy. The complexity of biological systems means it is often difficult to elucidate the mechanisms of synergistic, additive, and/or multi-target (SAM) effects. However, the use of methodologies employing molecular docking offers some insight into these. The aim of this work was to review the uses of molecular-docking simulations in the detection and/or elucidation of SAM effects with herbal medicines. Molecular docking has revealed the potential for SAM effects with many different, individual herbal medicines. Docking can also improve the fundamental understanding of SAM effects as part of systems biology approaches, such as providing quantitative weightings for the connections within static networks or supplying estimates of kinetic parameters for dynamic metabolic networks. Molecular docking can also be combined with pharmacophore modeling in a hybrid method that greatly improves the efficiency of screening. Overall, molecular docking has been shown to be a highly useful tool to provide evidence for the efficacy of herbal medicines, previously only supported by traditional usage.
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