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Medicinal Plants in Drug Discovery: Unveiling Potential Applications and Molecular Mechanisms

A Special Issue of International Journal of Molecular Sciences (ISSN 1422-0067) belonging to the section "Bioactives and Nutraceuticals".

Deadline for manuscript submissions: closed (31 December 2025) | Viewed by 1699

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Guest Editor
Laboratory of Human Pathologies Biology, Department of Biology, Faculty of Sciences, and Genomic Center of Human Pathologies, Faculty of Medicine and Pharmacy, Mohammed V University in Rabat, Rabat, Morocco
Interests: pharmacology; biochemical analysis
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Special Issue Information

Dear Colleagues,

Medicinal plants have long served as a cornerstone of drug discovery, offering a rich reservoir of bioactive compounds with a diverse range of potential therapeutic benefits. This Special Issue will highlight recent advances in the identification, characterization, and clinical translation of natural compounds derived from medicinal plants. An emphasis will be placed on successful clinical applications, molecular targets, and the pharmacological mechanisms underlying their therapeutic effects. We welcome original research articles, reviews, and case studies exploring phytochemicals with proven efficacy in preclinical or clinical settings, studies revealing novel mechanisms of action, and contributions addressing formulations, bioavailability, and safety profiles. By bridging ethnopharmacology, molecular biology, and clinical pharmacology, this Special Issue will provide a comprehensive view of how nature-inspired molecules are shaping the future of modern medicine.

Dr. Abdelhakim Bouyahya
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

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Keywords

  • bioactive compounds
  • pharmacodynamic
  • clinical efficacy
  • chemotherapeutic drugs

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Published Papers (1 paper)

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24 pages, 4983 KB  
Article
Phytochemical Profiling and Structure-Based Computational Characterization of Marrubium vulgare L. Compounds as Hsp90 Modulators
by Ilham Zarguan, Hanane Abbou, Razana Zegrari, Rihab Festali, Devan Buchanan, Abdelaziz Benjouad and Lamiae Belayachi
Int. J. Mol. Sci. 2025, 26(24), 12150; https://doi.org/10.3390/ijms262412150 - 17 Dec 2025
Cited by 4 | Viewed by 1208
Abstract
Marrubium vulgare L. is a medicinal plant widely used in traditional medicine, with emerging evidence of anticancer potential. This study investigated its bioactive compounds as inhibitors of Heat Shock Protein 90 alpha (Hsp90α), a molecular chaperone essential for oncogenic protein stability. Organic and [...] Read more.
Marrubium vulgare L. is a medicinal plant widely used in traditional medicine, with emerging evidence of anticancer potential. This study investigated its bioactive compounds as inhibitors of Heat Shock Protein 90 alpha (Hsp90α), a molecular chaperone essential for oncogenic protein stability. Organic and aqueous extracts were profiled using high-performance liquid chromatography–mass spectrometry (HPLC–MS), revealing a diverse phytochemical composition. Identified compounds were screened against the full-length crystal structure of Hsp90α using a structure-based computational workflow that included extra-precision and domain-specific molecular docking, molecular dynamics (MD) simulations, and MM/GBSA binding free energy calculations. Pharmacokinetic and toxicity profiles were evaluated through ADMET predictions. This study elucidated the chemical composition of the plant and identified two hit compounds: Forsythoside B bound preferentially to the middle domain, potentially interfering with client protein interactions, and chlorogenic acid targeted the C-terminal domain, which regulates dimerization and allosteric activity. Both ligands displayed stable protein–ligand interactions during MD and favorable ADMET properties. These findings provide the first integrated chemical and computational prediction framework, suggesting that some M. vulgare metabolites may interact with Hsp90, highlighting its potential as a source of novel anticancer scaffolds and laying the groundwork for experimental validation and drug development. Full article
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