Molecular Docking, Molecular Dynamics and Antiparasitic Evaluations of Natural Products
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".
Deadline for manuscript submissions: 30 June 2026
Special Issue Editors
Interests: natural products; virtual screening; drug discovery; quantum study; ADMET
Special Issues, Collections and Topics in MDPI journals
Interests: molecular docking; molecular dynamics; antiprotozoal; bioinformatics; ADMET
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Natural products represent a valuable resource for discovering new therapeutic agents against parasitic diseases, especially given the increasing resistance to currently available drugs. This Special Issue aims to gather contributions presenting integrated explorations of computational approaches—including virtual screening techniques, molecular docking, molecular dynamics simulations, and predictions of pharmacokinetic and toxicological properties (ADMET)—combined with biological assays and experimental evaluations. We also seek studies that include predictive ecotoxicology tools, considering the need to assess the environmental impact of new bioactive compounds. The combination of these strategies allows for more rational and efficient screening, promoting the advancement of promising methods with better efficacy, safety, and sustainability profiles. Original articles and reviews addressing topics ranging from the identification and characterization of bioactive compounds to the development and experimental validation of predictive models are welcome. This Special Issue aims to foster collaboration between researchers in the fields of medicinal chemistry, pharmacognosy, parasitology, bioinformatics, and toxicology, promoting a multidisciplinary approach in the search for new antiparasitic treatments derived from natural biodiversity.
Dr. Emmanuel Silva Marinho
Dr. Márcia Machado Machado Marinho
Guest Editors
Manuscript Submission Information
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Keywords
- natural products
- molecular docking
- molecular dynamics
- antiprotozoal
- virtual screening
- drug discovery
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