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Analysis and Biological Evaluation of Bioactive Compounds from Natural Sources, 3rd Edition

A Special Issue of Molecules (ISSN 1420-3049) belonging to the section "Natural Products Chemistry".

Deadline for manuscript submissions: 30 September 2026 | Viewed by 2638

Editors

Dr. Luana Pulvirenti

E-Mail Website
Guest Editor
Institute of Biomolecular Chemistry (ICB), National Research Council (CNR), Catania, Italy
Interests: organic chemistry; natural products; targeted analysis; specialized metabolites; phytochemicals
Special Issues, Collections and Topics in MDPI journals
Dr. Rosanna Avola

E-Mail Website
Guest Editor
Department of Medicine and Surgery, University of Enna “Kore”, 94100 Enna, Italy
Interests: cell culture; in vitro model; biological application of natural product; antioxidant activity; neuroinflammation; neurodegeneration; healing; skin protective activity; photoaging; apoptosis; oncogene; cell cycle; cytotoxic activity
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Natural products have long represented an invaluable source of bioactive molecules for the prevention and treatment of human diseases. Their biological activities arise from structurally diverse secondary metabolites that evolved to fulfill ecological functions and, at the same time, display remarkable pharmacological potential.

Over the years, research in natural product chemistry has advanced from simple phytochemical screening to highly integrated, multidisciplinary investigations. Today, state-of-the-art analytical platforms (LC–UV/DAD–MS, HRMS, metabolomics approaches), green and sustainable extraction strategies, and innovative bioassays for allow an increasingly precise characterization of complex natural matrices. At the same time, in silico tools and molecular modeling are contributing to the rational interpretation of structure–activity relationships and mechanisms of action.

The intrinsic chemodiversity of natural compounds continues to offer unparalleled opportunities for the discovery of new therapeutic leads and functional ingredients. Special attention is currently devoted to polyphenols, terpenes, alkaloids, and other specialized metabolites derived from edible plants, medicinal species, and agro-industrial by-products, particularly within the framework of sustainability and circular economy.

Following the success of the previous editions, this Third Edition of the Special Issue “Analysis and Biological Evaluation of Bioactive Compounds from Natural Sources” aims to gather high-quality contributions that explore

  • Advanced extraction and recovery strategies for natural bioactives;
  • Comprehensive chemical profiling of complex matrices;
  • Biological evaluation and mechanistic studies;
  • Computational approaches supporting bioactivity prediction;
  • Valorization of natural resources and plant-derived compounds.

We welcome original research articles and up-to-date reviews that contribute to bridging chemistry and biology in the study of natural products and their applications in health, food, biotechnology, and sustainable innovation.

Dr. Luana Pulvirenti
Dr. Rosanna Avola
Guest Editors

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.

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-anonymized 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

  • natural products
  • natural product chemistry
  • polyphenols
  • vegetable extract profiling
  • herbal medicine
  • phytochemicals
  • biological applications of natural products
  • mechanism of action

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Related Special Issue

Published Papers (3 papers)

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Research

14 pages, 354 KB  
Article
In Vitro Inhibition of Digestive Enzymes by Leaf Metabolites from Neurolaena lobata (L.) R. Br. ex Cass. (Asteraceae)
by Yohum Lozada-Diaz, Oscar J. Patiño-Ladino and Juliet A. Prieto-Rodríguez
Molecules 2026, 31(15), 2596; https://doi.org/10.3390/molecules31152596 - 25 Jul 2026
Viewed by 473
Abstract
Digestive enzymes such as pancreatic lipase (PL), α-glucosidase (AG), and α-amylase (AA) play key roles in the hydrolysis of dietary lipids and carbohydrates and are therefore relevant biochemical targets for evaluating compounds with potential to modulate postprandial metabolic responses. Neurolaena lobata (L.) R. [...] Read more.
Digestive enzymes such as pancreatic lipase (PL), α-glucosidase (AG), and α-amylase (AA) play key roles in the hydrolysis of dietary lipids and carbohydrates and are therefore relevant biochemical targets for evaluating compounds with potential to modulate postprandial metabolic responses. Neurolaena lobata (L.) R. Br. ex Cass. (Asteraceae) is a neotropical medicinal species traditionally used for several health-related conditions, including metabolic complaints. This study evaluated the in vitro inhibitory activity of the hydroalcoholic extract, selected VLC fractions, and isolated metabolites from N. lobata leaves against PL, AG, and AA. Enzyme inhibition screening of the extract and VLC fractions was used to select fractions for phytochemical investigation, affording six known metabolites: the sesquiterpene lactones neurolenin B (C1) and lobatin A (C2), the benzoic acid derivatives p-hydroxybenzoic acid (C3) and 3,4-dihydroxybenzoic acid (C4), and the flavonoids 6-hydroxykaempferol 3,7-dimethyl ether (C5) and quercetagetin 3,7-dimethyl ether (C6). The hydroalcoholic extract and the MeOAc and iPrOH fractions inhibited PL, AG, and AA. Among the isolated compounds, C1, C2, C5 and C6 inhibited PL and AG, with IC50 values ranging from 134 to 615 µM and from 170 to 639 µM, respectively, whereas all compounds showed weak AA inhibition. Exploratory kinetic analysis yielded apparent inhibition profiles mainly consistent with competitive behavior; C6 showed an apparent profile consistent with noncompetitive inhibition against AG under the assay conditions used. These findings expand the phytochemical and in vitro bioactivity profile of N. lobata and provide preliminary evidence of digestive enzyme modulation in isolated enzyme systems, without establishing therapeutic efficacy. Full article
(This article belongs to the Special Issue Analysis and Biological Evaluation of Bioactive Compounds from Natural Sources, 3rd Edition)
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25 pages, 3764 KB  
Article
Multitarget Antiproliferative Activity of Pituranthos scoparius: An Integrated Phytochemical, Biological and Computational Insights into Key Oncogenic Pathways
by Sarra Chabane, Amel Boudjelal, Luana Pulvirenti, Aslı Yıldırım Kocaman, Ibrahim Demirtas, İlyas Yıldız, Fatih Gül, Süleyman Muhammed Çelik and Amrane Abdeltif
Molecules 2026, 31(15), 2561; https://doi.org/10.3390/molecules31152561 - 23 Jul 2026
Viewed by 569
Abstract
Background: Pituranthos scoparius (Apiaceae), commonly known in Algeria as “Kozah”, is a medicinal plant traditionally used for various therapeutic purposes. However, its potential as a source of antiproliferative agents and its underlying molecular mechanisms remain poorly characterized. Purpose: This [...] Read more.
Background: Pituranthos scoparius (Apiaceae), commonly known in Algeria as “Kozah”, is a medicinal plant traditionally used for various therapeutic purposes. However, its potential as a source of antiproliferative agents and its underlying molecular mechanisms remain poorly characterized. Purpose: This study aimed to investigate the antiproliferative potential of P. scoparius through an integrated strategy combining phytochemical profiling, in vitro evaluation, and computational approaches, with particular emphasis on its activity against key cancer-related pathways. Study Design: An integrated experimental–computational study was performed to explore the multitarget antiproliferative profile of P. scoparius extracts. Methods: Phytochemical characterization was carried out using LC-MS/MS and GC-MS/MS to identify the major bioactive constituents. Antiproliferative activity was assessed in vitro against human colorectal (HT-29) and hepatocellular carcinoma (HepG2) cell lines using the MTT assay. Molecular docking studies were conducted on selected major metabolites against relevant oncogenic targets, including PI3Kα, mTOR, COX-2, and BCL-2, to investigate potential mechanisms of action. Machine learning approaches were further employed to support the prediction of multitarget antiproliferative activity. Results: Chlorogenic acid and trans-ferulic acid were identified as the predominant phenolic compounds, while α-pinene was the major constituent of the essential oil. Both preparations exhibited significant dose- and time-dependent antiproliferative effects, with the essential oil showing enhanced cytotoxicity (IC50 up to 35.4 µg/mL). In silico analyses revealed strong binding affinities of key metabolites toward critical oncogenic proteins, particularly within the PI3Kα/mTOR signaling pathway. Machine learning predictions further supported a multitarget antiproliferative profile. Conclusions: P. scoparius represents a promising source of natural compounds with multitarget antiproliferative potential. The combined experimental and computational findings provide mechanistic insights into its activity and support its relevance within the context of natural product-based cancer therapy, highlighting its potential for further preclinical development. Full article
(This article belongs to the Special Issue Analysis and Biological Evaluation of Bioactive Compounds from Natural Sources, 3rd Edition)
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28 pages, 139694 KB  
Article
Exploring Active Ingredients and Mechanisms of Crataegi fructus Extract in Alleviating MAFLD via the AMPK/PPAR Pathway by Multi-Omics
by Xing Yan, Lulu Zheng, Yuexiang Xiao, Ya Xu, Qing Xu, Lihua Zeng, Siqi Hu, Deqing Ruan and Zhixin Wang
Molecules 2026, 31(12), 2118; https://doi.org/10.3390/molecules31122118 - 16 Jun 2026
Viewed by 753
Abstract
The fruit of Crataegi fructus (CF) is a traditional “medicine food” herb widely used for its lipid-lowering properties, but its active ingredients and mechanisms against metabolic dysfunction-associated fatty liver disease (MAFLD) remain poorly understood. This study employed an integrated multi-omics approach, combining serum [...] Read more.
The fruit of Crataegi fructus (CF) is a traditional “medicine food” herb widely used for its lipid-lowering properties, but its active ingredients and mechanisms against metabolic dysfunction-associated fatty liver disease (MAFLD) remain poorly understood. This study employed an integrated multi-omics approach, combining serum metabolomics, liver transcriptomics, weighted gene co-expression network analysis (WGCNA), network pharmacology, and molecular docking, to systematically investigate the effects of CF extract (CFE) in a high-fat diet (HFD)-induced mouse model of MAFLD. Our analysis revealed that CFE treatment significantly reduced body weight gain (p < 0.01), improved glucose tolerance and insulin sensitivity (p < 0.01), and alleviated hepatic steatosis, as evidenced by reduced lipid accumulation and decreased NAS scores (p < 0.001). Metabolomics analysis showed that CFE reversed HFD-induced disturbances in serum fatty acids, glycerophospholipids, and bile acid metabolites. Transcriptomics further revealed that the AMPK and PPAR signalling pathways were critically involved in the regulation of lipid metabolism by which CFE alleviated MAFLD. Consistently, CFE treatment resulted in significant upregulation of AMPK and PPARα expression (p < 0.001) and downregulation of CD36 and DPP4 (p < 0.001), as confirmed by Western blotting and qPCR. Furthermore, integration of WGCNA and network pharmacology pinpointed chlorogenic acid (CA), ursolic acid (UA), and oleanolic acid (OA) as the primary bioactive components, and their lipid-lowering effects were validated in FFA-treated THLE-2 cells. In conclusion, this study offers preliminary insights into the lipid-lowering mechanisms of CFE via regulation of the AMPK/PPARα/CD36/DPP4 signalling pathway and support its further development as a functional food ingredient for MAFLD prevention. Full article
(This article belongs to the Special Issue Analysis and Biological Evaluation of Bioactive Compounds from Natural Sources, 3rd Edition)
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