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From Medicinal Plants to Bioactive Molecules in Drug Discovery: Phytochemical Profiling, Pharmacological Activity, and Drug Interactions

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".

Deadline for manuscript submissions: 30 September 2026 | Viewed by 1098

Editors


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Guest Editor
Department of Pharmacy, Faculty of Medicine and Pharmacy, University of Oradea, 410028 Oradea, Romania
Interests: pharmacological activity; medicinal and pharmaceutical chemistry; medicinal plants; antioxidants; history of pharmacy; history of medicine; pharmacy education; evolution of pharmacy practice
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Department of Pharmacy, Faculty of Medicine and Pharmacy, University of Oradea, 410028 Oradea, Romania
Interests: phytochemistry; medicinal plants; natural compounds; antioxidants; pharmaceutical analysis; history of pharmacy; pharmacy education
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Natural products remain a major source of structurally diverse and biologically active molecules with significant potential for drug discovery and therapeutic development. Medicinal plants continue to provide valuable leads for the identification of novel bioactive compounds, while modern analytical techniques enable detailed phytochemical profiling, structural characterization and quality assessment. At the same time, pharmacological evaluation and mechanistic studies are essential for understanding efficacy, safety and potential interactions with conventional medicines.

This Special Issue aims to bring together original research and high-quality reviews covering the continuum from medicinal plants to isolated bioactive molecules and their pharmacological relevance. Topics of interest include phytochemical profiling, advanced analytical methodologies, biological and pharmacological activity assessment, plant–drug and compound–drug interactions, and translational pharmacology. Contributions addressing experimental models, mechanistic insights, safety evaluation and evidence-based integration of natural compounds into pharmaceutical are particularly encouraged.

The Special Issue seeks to provide a multidisciplinary platform that bridges natural product chemistry and pharmacology to support innovation in drug discovery and development.

Dr. Manuela Bianca Pasca
Dr. Daniela Gitea
Guest Editors

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • medicinal plants
  • natural products
  • bioactive molecules
  • phytochemical profiling
  • pharmacological activity
  • plant–drug interactions
  • translational pharmacology

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Published Papers (2 papers)

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Research

27 pages, 10493 KB  
Article
Arundina graminifolia Ameliorates Cisplatin-Induced Acute Kidney Injury via Pathological Targeted Recruitment of Flavonoid Aglycones: A Study Integrating Serum/Kidney Pharmacochemistry and Network Pharmacology
by Meijia Chen, Yu Zhu, Jianglong Chen, Rujie Zhou and Guang Li
Molecules 2026, 31(11), 1951; https://doi.org/10.3390/molecules31111951 - 4 Jun 2026
Viewed by 267
Abstract
Cisplatin-induced acute kidney injury (AKI) poses a significant clinical challenge lacking specific therapeutic drugs. Arundina graminifolia, a traditional Dai medicine, exhibits notable renoprotective effects; however, its in vivo pharmacodynamic material basis and molecular mechanisms remain unclear. This study aimed to explore its [...] Read more.
Cisplatin-induced acute kidney injury (AKI) poses a significant clinical challenge lacking specific therapeutic drugs. Arundina graminifolia, a traditional Dai medicine, exhibits notable renoprotective effects; however, its in vivo pharmacodynamic material basis and molecular mechanisms remain unclear. This study aimed to explore its mechanisms against AKI from the perspective of authentic kidney-migrating components. A cisplatin-induced mouse AKI model was established to evaluate the renoprotective effects of the A. graminifolia extract (BYJ) via biochemical markers and histopathology. UPLC-Q-TOF-MS/MS was employed to comparatively analyze the blood and kidney-migrating components between normal and AKI mice. Network pharmacology and molecular docking were subsequently applied to predict and validate the core signaling pathways based on the specific components detected in the injured kidneys. Results showed that BYJ administration significantly ameliorated renal dysfunction, restored antioxidant capacity, and alleviated tubular necrosis. MS analysis identified 93 chemical components in vitro. In vivo tracking revealed a “pathological targeted recruitment” characteristic: only 6 prototype components entered normal kidneys, whereas 16 prototypes penetrated the AKI kidneys, highly enriched in lipophilic flavonoid aglycones such as kaempferol and apigenin. Network pharmacology predicted that these targeted components could potentially interact with 124 key targets (including AKT1, PIK3CA, and EGFR) to putatively exert anti-apoptotic and anti-inflammatory effects via the PI3K-Akt, TNF, and MAPK pathways. Molecular docking confirmed excellent binding affinities between these aglycones and core target proteins (e.g., kaempferol with PIK3CA at −8.9 kcal/mol). Based on actual in vivo distribution, this study reveals the specific accumulation of polyhydroxy flavonoid aglycones in injured kidneys, providing a reliable scientific basis for defining the pharmacodynamic substances of A. graminifolia. Full article
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22 pages, 3134 KB  
Article
Comparative Phytochemical Profiling and In Vitro Investigation of the Antioxidant and Antimicrobial Potential of Arnica montana L., Melissa officinalis L. and Capsella bursa-pastoris Medik. Extracts and Their Synergistic Combinations
by Sorina-Georgiana Onea Mînz, Cristina Burlou-Nagy Fati, Neli Kinga Olah, Anett Balasko Karetka, Rodica Anamaria Negrean, Mariana Ganea, Olimpia Daniela Frent, Florin Banica and Annamaria Pallag
Molecules 2026, 31(10), 1735; https://doi.org/10.3390/molecules31101735 - 19 May 2026
Viewed by 518
Abstract
This study investigated the phytochemical composition, antioxidant potential, and antimicrobial activity of ethanolic extracts obtained from Arnica montana L., Melissa officinalis L., and Capsella bursa-pastoris Medik., as well as their ternary mixtures. Liquid chromatography coupled with mass spectrometry analysis revealed the presence of [...] Read more.
This study investigated the phytochemical composition, antioxidant potential, and antimicrobial activity of ethanolic extracts obtained from Arnica montana L., Melissa officinalis L., and Capsella bursa-pastoris Medik., as well as their ternary mixtures. Liquid chromatography coupled with mass spectrometry analysis revealed the presence of several phenolic compounds, including luteolin, apigenin, acacetin, and phenolic acids, while rutin and hyperoside were previously reported as dominant constituents in Capsella bursa-pastoris Medik. The extracts and their mixtures exhibited significant antioxidant activity in different radical scavenging and reducing power assays, with the highest activity observed for the ACM4 mixture. Antimicrobial activity was evaluated against Staphylococcus aureus and Streptococcus pneumoniae, showing inhibitory effects with minimum inhibitory concentration values ranging from below 100 mg/L for Melissa officinalis L. extracts to above 250 mg/L for Capsella bursa-pastoris Medik. extracts. These findings suggest that the phenolic compounds identified in the studied plants contribute to their antioxidant and antibacterial properties and support the potential use of these extracts and their combinations as natural sources of bioactive compounds. Full article
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