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Anticancer Natural Products
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Anticancer 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 September 2025 | Viewed by 1452

Special Issue Editor

Dr. Zongtao Tom Lin

E-Mail Website
Guest Editor
Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St. Louis, MO 63110, USA
Interests: arginylation; chemical proteomics; natural products; cancer therapy; post-translational modification; drug discovery

Special Issue Information

Dear Colleagues,

Natural products have been invaluable resources for drug discovery. They are promising compound libraries with diverse structural scaffolds and various biological activities. In particular, natural products from microbes, herbal medicines, plants, marine, and other organisms have been extensively explored for their therapeutic potential as anticancer drugs. Looking into the anticancer drugs approved by the United States Food and Drug Administration (FDA) from 1981 to 2019, around 25% of them are chemically related to natural compounds, highlighting the great promise in discovering novel drugs from natural products. However, turning natural products into anticancer drugs remains a challenge due to the inherently long workflow involving extraction from natural resources, separation from complicated chemical mixtures, the characterization of structures and biological activities, structural optimization, efficacy evaluation in vitro and in vivo, and phase I/II/III clinical trials.

In light of the rapid development of novel technologies and frontiers in natural product research, we are pleased to invite you to contribute your most relevant work on natural products or derivatives towards cancer therapy to this issue. This Special Issue aims to attract papers on recent progress and innovations at the interface of cancer biology and natural product research. Contributions related to all aspects of anticancer natural product studies including but not limited to natural product discovery, chemical biology of natural products, anticancer efficacy, analytical methods, anticancer mechanism of action, and artificial-intelligence-driven drug discovery are welcome. Both original research articles and reviews are welcome.

Francisca N. de L. Vitorino is a lab supervisor at Washington University in St. Louis, US, in the laboratory of Dr. Benjamin A. Garcia. Her research is focused on the epigenetic effects of a neurohistone mutation on a pediatric neurodevelopmental disease. She received her Ph.D. from the University of Sao Paulo, Brazil, studying the arrest of cancer cell proliferation in response to a growth factor stimulation, validating the theory that the nucleolus has a key function on the senescence phenotype observed in these cells. Additionally, she manages grants for Dr. Benjamin A. Garcia and Dr. Zongtao Tom Lin, and she also manages the lab operation to support various research projects on histone epigenetics analysis by mass spectrometry and proteomics. She will assist Dr Zongtao Tom Lin in managing this Special Issue.

Dr. Zongtao Tom Lin
Guest Editor

Dr. Francisca Vitorino
Guest Editor Assistant

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 100 words) can be sent to the Editorial Office for announcement on this website.

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

  • anticancer
  • drug discovery
  • chemical biology
  • natural products
  • analytical methods
  • bioactive compounds
  • cancer therapy

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Published Papers (3 papers)

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Research

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12 pages, 3679 KiB  
Article
Orychophragvioline A, a Novel Alkaloid Isolated from Orychophragmus violaceus with Anti-Cervical Cancer Activity
by Ya Li, Tonghe Liu, Guangjie Pan, Yihang Li, Guoxu Ma, Yong Hou, Nailiang Zhu and Xudong Xu
Molecules 2025, 30(8), 1759; https://doi.org/10.3390/molecules30081759 - 14 Apr 2025
Viewed by 227
Abstract
A new alkaloid (orychophragvioline A) and nine known compounds were yielded from the seeds of Orychophragmus violaceus. Their structures were determined by various spectroscopic techniques and single-crystal X-ray diffraction. Orychophragvioline A is a rare alkaloid with an unusual 1-methyl-4-phenyl-2,3-diketopiperazine skeleton connected with [...] Read more.
A new alkaloid (orychophragvioline A) and nine known compounds were yielded from the seeds of Orychophragmus violaceus. Their structures were determined by various spectroscopic techniques and single-crystal X-ray diffraction. Orychophragvioline A is a rare alkaloid with an unusual 1-methyl-4-phenyl-2,3-diketopiperazine skeleton connected with a guanidine group via an amide bond. The results of antitumor tests in vitro showed that it exhibited prominent cytotoxicity against Hela cells with an IC50 value of 11.95 ± 1.52 μM. Further investigations suggested that it significantly inhibited cellular proliferation, migration, and invasion in a dose-dependent manner, thus inducing the apoptosis of Hela cells. These findings indicate that orychophragvioline A can be regarded as a potential natural leading compound against cervical cancer. Full article
(This article belongs to the Special Issue Anticancer Natural Products)
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17 pages, 4543 KiB  
Article
A New Protein–Ligand Trapping System to Rapidly Screen and Discover Small-Molecule Inhibitors of PD-L1 from Natural Products
by Yazhuo Huang, Senfeng Sun, Runxin Yin, Zongtao Lin, Daidong Wang, Wanwan Wang, Xiangyu Fu, Jing Wang, Xinyu Lei, Mimi Sun, Shizhong Chen and Hong Wang
Molecules 2025, 30(8), 1754; https://doi.org/10.3390/molecules30081754 - 14 Apr 2025
Viewed by 237
Abstract
Chinese herbal medicines have played a significant role in the development of new and effective drugs, but how to identify the active ingredients from complex extracts of traditional Chinese herbal medicines was a research difficulty. In recent years, few studies have focused on [...] Read more.
Chinese herbal medicines have played a significant role in the development of new and effective drugs, but how to identify the active ingredients from complex extracts of traditional Chinese herbal medicines was a research difficulty. In recent years, few studies have focused on high-efficiency identification of small-molecule inhibitors of Programmed Death Ligand 1 with lower antigenicity and flexible structure tunability. In order to identify small molecule inhibitors of PD-L1 from complex Chinese herbal extracts, this study established a protein–ligand trapping system based on high-performance liquid chromatography coupled with a photo-diode array detector, ion trap/quadrupole time-of-flight tandem mass spectrometry, and a Programmed Death Ligand 1 affinity chromatography unit (ACPD-L1-HPLC-PDA-IT-TOF (Q-TOF)-MS) to rapidly screen and identify small-molecule inhibitors of Programmed Death Ligand 1 from Toddalia asiatica (L.) Lam. Fourteen components were then identified as PD-L1 binders, and surface plasmon resonance (SPR) validation results showed that six of them—magnoflorine (6), nitidine (22), chelerythrine (24), jatrorrhizine (13), toddaculin (68), and toddanol (45)—displayed PD-L1 binding activity. Laser scanning confocal microscopy results demonstrated that these compounds effectively inhibited the binding of PD-1 to PD-L1 in a dose-dependent manner. Additionally, flow cytometry analysis indicated they could promote human lung cancer cell line (A549) apoptosis when co-cultured with Peripheral Blood Mononuclear Cells (PBMCs). The system’s innovation lies in its first integration of dynamic protein–ligand trapping with multi-dimensional validation, coupled with high-throughput screening capacity for structurally diverse natural products. This workflow overcomes traditional phytochemical screening bottlenecks by preserving native protein conformations during affinity capture while maintaining chromatographic resolution, offering a transformative template for accelerating natural product-derived immunotherapeutics through the PD-1/PD-L1 pathway. Full article
(This article belongs to the Special Issue Anticancer Natural Products)
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Review

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14 pages, 730 KiB  
Review
The Potential Therapeutic Role of Beta-Caryophyllene as a Chemosensitizer and an Inhibitor of Angiogenesis in Cancer
by Emad A. Ahmed
Molecules 2025, 30(8), 1751; https://doi.org/10.3390/molecules30081751 - 14 Apr 2025
Viewed by 558
Abstract
The natural, highly lipophilic bicyclic sesquiterpenes, Beta-Caryophyllene (BCP), was highlighted in several recent preclinical studies to enhance chemo-sensitization in chemo-resistant tumors and to efficiently inhibit angiogenesis and cancer cells’ ability to invade and metastasize. Previous studies have researched the reasons for the synergistic [...] Read more.
The natural, highly lipophilic bicyclic sesquiterpenes, Beta-Caryophyllene (BCP), was highlighted in several recent preclinical studies to enhance chemo-sensitization in chemo-resistant tumors and to efficiently inhibit angiogenesis and cancer cells’ ability to invade and metastasize. Previous studies have researched the reasons for the synergistic effect of Beta-Caryophyllene in combination therapy and its role as a chemosensitizer and an inhibitor of angiogenesis through investigating the involved mechanisms and signaling molecules. These include the lipophilic nature of BCP, the selective interaction of BCP with CB2, the binding affinity of BCP to the receptor binding sites at the angiogenic vascular endothelial growth factor, and the upstream effect on JAK1/STAT3 pathway and other signaling pathways. Herein, the BCP role in enhancing chemo-sensitization of chemo-resistant tumors and in inhibiting angiogenesis and cancer cells’ ability to invade and metastasize are highlighted. Beta-Caryophyllene appears to be a promising candidate in treating cancer when co-supplemented with drugs such as cisplatin, gemcitabine and sorafenib. Clinical trials are needed to validate the potential therapeutic effect of BCP as a co-supplementary drug in cancer therapy, helping to sensitize cancer response to drugs, modulating signaling pathways, and lowering the drugs’ doses besides working as anti-angiogenetic drug. Full article
(This article belongs to the Special Issue Anticancer Natural Products)
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