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Drug Discovery Based on Natural Products
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Drug Discovery Based on Natural Products

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".

Deadline for manuscript submissions: 28 February 2026 | Viewed by 5016

Special Issue Editor

Dr. Woo-kyung Kim

E-Mail Website
Guest Editor
1. Channelopathy Research Center (CRC), Dongguk University College of Medicine, 32 Dongguk-ro, Ilsan Dong-gu, Gyeonggi-do, Goyang 10326, Republic of Korea
2. Department of Internal Medicine, Graduate School of Medicine, Dongguk University, 27 Dongguk-ro, Ilsan Dong-gu, Gyeonggi-do, Goyang 10326, Republic of Korea
Interests: allergy; atopy; inflammation; natural products; ion channels; pain; pruritus; sensory; nerve; drug discovery; mechanism

Special Issue Information

Dear Colleagues,

Introduction: The journal aims to serve as a comprehensive platform for the dissemination of cutting-edge research and advancements in the field of Drug Discovery Based on Natural Products. Focused on bridging the gap between traditional medicine and modern pharmacology, the journal welcomes contributions that explore the vast reservoirs of bioactive compounds found in nature.

Key Themes and Topics:

  1. Identification and Characterization of Bioactive Compounds:
    • Exploration of novel compounds from plants, microbes, marine organisms, and other natural sources.
    • Methods for isolation, purification, and structural elucidation of bioactive molecules.
  2. Pharmacological Activities and Mechanisms:
    • In-depth studies on the pharmacological properties of natural products.
    • Investigations into the mechanisms of action underlying the therapeutic potential of these compounds.
  3. Synergies with Modern Drug Development:
    • Integration of natural products into drug development pipelines.
    • Synergies between natural and synthetic compounds for enhanced therapeutic efficacy.
  4. Emerging Technologies in Natural Product Research:
    • Application of omics technologies (genomics, proteomics, metabolomics) in natural product research.
    • Computational approaches for the prediction of bioactivity and drug-likeness.

We invite researchers, academicians, pharmaceutical professionals, and those with an interest in drug discovery, pharmacology, and natural product research to present their original research articles, reviews, and perspectives that contribute to the understanding of natural product-based drug discovery. Manuscripts employing interdisciplinary approaches are particularly encouraged. By providing a dedicated platform for the exchange of knowledge, IJMS aims to foster collaboration and accelerate advancements in the dynamic and evolving field of Drug Discovery Based on Natural Products.

Dr. Woo-kyung Kim
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 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • drug discovery
  • bioactive compounds
  • pharmacological activities and mechanisms
  • omics technologies

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Published Papers (4 papers)

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11 pages, 2125 KiB  
Article
Regulation of T Lymphocyte Functions through Calcium Signaling Modulation by Nootkatone
by Ji Min Lee, Jintae Kim, Su Jin Park, Joo Hyun Nam, Hyun Jong Kim and Woo Kyung Kim
Int. J. Mol. Sci. 2024, 25(10), 5240; https://doi.org/10.3390/ijms25105240 - 11 May 2024
Cited by 1 | Viewed by 1439
Abstract
Recent advancements in understanding the intricate molecular mechanisms underlying immunological responses have underscored the critical involvement of ion channels in regulating calcium influx, particularly in inflammation. Nootkatone, a natural sesquiterpenoid found in Alpinia oxyphylla and various citrus species, has gained attention for its [...] Read more.
Recent advancements in understanding the intricate molecular mechanisms underlying immunological responses have underscored the critical involvement of ion channels in regulating calcium influx, particularly in inflammation. Nootkatone, a natural sesquiterpenoid found in Alpinia oxyphylla and various citrus species, has gained attention for its diverse pharmacological properties, including anti-inflammatory effects. This study aimed to elucidate the potential of nootkatone in modulating ion channels associated with calcium signaling, particularly CRAC, KV1.3, and KCa3.1 channels, which play pivotal roles in immune cell activation and proliferation. Using electrophysiological techniques, we demonstrated the inhibitory effects of nootkatone on CRAC, KV1.3, and KCa3.1 channels in HEK293T cells overexpressing respective channel proteins. Nootkatone exhibited dose-dependent inhibition of channel currents, with IC50 values determined for each channel. Nootkatone treatment did not significantly affect cell viability, indicating its potential safety for therapeutic applications. Furthermore, we observed that nootkatone treatment attenuated calcium influx through activated CRAC channels and showed anti-proliferative effects, suggesting its role in regulating inflammatory T cell activation. These findings highlight the potential of nootkatone as a natural compound for modulating calcium signaling pathways by targeting related key ion channels and it holds promise as a novel therapeutic agent for inflammatory disorders. Full article
(This article belongs to the Special Issue Drug Discovery Based on Natural Products)
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13 pages, 5986 KiB  
Article
Agrimonia coreana Extract Exerts Its Therapeutic Effect through CRAC Channel Inhibition for Atopic Dermatitis Treatment
by Jintae Kim, Ji Min Lee, Su Jin Park, Yu Ran Nam, Seong Woo Choi, Joo Hyun Nam, Hyun Jong Kim and Woo Kyung Kim
Int. J. Mol. Sci. 2024, 25(16), 8894; https://doi.org/10.3390/ijms25168894 - 15 Aug 2024
Viewed by 1300
Abstract
Atopic dermatitis (AD) is a common allergic inflammatory skin condition marked by severe itching, skin lichenification, and chronic inflammation. AD results from a complex immune response, primarily driven by T lymphocytes and environmental triggers, leading to a disrupted epidermal barrier function. Traditional treatments, [...] Read more.
Atopic dermatitis (AD) is a common allergic inflammatory skin condition marked by severe itching, skin lichenification, and chronic inflammation. AD results from a complex immune response, primarily driven by T lymphocytes and environmental triggers, leading to a disrupted epidermal barrier function. Traditional treatments, such as topical corticosteroids, have limitations due to long-term side effects, highlighting the need for safer alternatives. Here, we aimed to show that Agrimonia coreana extract (ACext) can be used in treating AD-related dermatologic symptoms. ACext could inhibit CRAC (Calcium Release-Activated Calcium) channel activity, reducing Orai1/CRAC currents and decreasing intracellular calcium signaling. This inhibition was further confirmed by the reduced IL-2 levels and T cell proliferation upon ACext treatment. In a mouse model of AD, ACext significantly ameliorates symptoms, improves histological parameters, and enhances skin barrier function, demonstrating its potential for treating AD. Full article
(This article belongs to the Special Issue Drug Discovery Based on Natural Products)
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19 pages, 1312 KiB  
Article
High-Throughput Screening of Five Compound Libraries for Anthelmintic Activity and Toxicity Leads to the Discovery of Two Flavonoid Compounds
by Giulio Galli, Marta Ruiz-Somacarrera, Laura González del Palacio, Estela Melcón-Fernández, Rubén González-Pérez, Carlos García-Estrada, Maria Martinez-Valladares and Rafael Balaña-Fouce
Int. J. Mol. Sci. 2025, 26(4), 1595; https://doi.org/10.3390/ijms26041595 - 13 Feb 2025
Cited by 1 | Viewed by 746
Abstract
Gastrointestinal nematode infections (GINs) in ruminants are a major constraint to efficient livestock production worldwide. Currently, only a limited number of anthelmintic drugs are available for the control of these infections, but their widespread use in preventive deworming campaigns and the incorrect administration [...] Read more.
Gastrointestinal nematode infections (GINs) in ruminants are a major constraint to efficient livestock production worldwide. Currently, only a limited number of anthelmintic drugs are available for the control of these infections, but their widespread use in preventive deworming campaigns and the incorrect administration of the drugs are responsible for the emergence of resistance. Therefore, new anthelmintic drugs are urgently needed. However, drug discovery methods for new anthelmintics based on GINs isolated from ruminants often have low throughput. In this study, a screening of five commercial collections of chemical compounds, including one collection of anti-infective drugs, three plant-based natural product collections, and one collection from the FDA-approved Chinese Pharmacopoeia, with a total of 2228 molecules, have been carried out in a high-throughput format. In the single slot screen, 32 compounds (1.44% success rate) achieved a >70% motility inhibition rate. Of these, 10 are known anthelmintic drugs, while the remaining 22 were tested against Haemonchus contortus and a resistant strain of Teladorsagia circumcincta. Four compounds (two flavonoids, chalcone and trans-chalcone), and two anti-infectives (octenidine and tolfenpyrad), showed anthelmintic activity with EC50 values below 20 µM, and were further tested for their safety against HepG2 spheroids and mouse intestinal organoids. Trans-chalcone and chalcone emerged as promising candidates for future development, showing selective indexes > 5, while tolfenpyrad and octenidine require careful evaluation due to their toxicity profiles. Full article
(This article belongs to the Special Issue Drug Discovery Based on Natural Products)
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22 pages, 5075 KiB  
Article
Evaluation of the Inhibitory Potential of Apigenin and Related Flavonoids on Various Proteins Associated with Human Diseases Using AutoDock
by Tanat Peanlikhit, Uma Aryal, James S. Welsh, Kenneth R. Shroyer and Kanokporn Noy Rithidech
Int. J. Mol. Sci. 2025, 26(6), 2548; https://doi.org/10.3390/ijms26062548 - 12 Mar 2025
Viewed by 689
Abstract
We used molecular docking to determine the binding energy and interactions of apigenin and 16 related flavonoids, with 24 distinct proteins having diverse biological functions. We aimed to identify potential inhibitors of these proteins and understand the structural configurations of flavonoids impacting their [...] Read more.
We used molecular docking to determine the binding energy and interactions of apigenin and 16 related flavonoids, with 24 distinct proteins having diverse biological functions. We aimed to identify potential inhibitors of these proteins and understand the structural configurations of flavonoids impacting their binding energy. Our results demonstrate that apigenin exhibits high binding energies (a surrogate for binding affinity or inhibitory potential) to all tested proteins. The strongest binding energy was −8.21 kcal/mol for p38 mitogen-activated protein kinases, while the weakest was −5.34 kcal/mol for cyclin-dependent kinase 4. Apigenin and many other flavonoids showed high binding energies on xanthine oxidase (1.1–1.5 fold of febuxostat) and DNA methyltransferases (1.1–1.2 fold of azacytidine). We uncovered high binding energies of apigenin and certain flavonoids with mutated Kirsten rat sarcoma viral oncogene homolog at G12D (KRAS G12D), G12V, and G12C. Consequently, apigenin and certain flavonoids have the potential to effectively inhibit pan-KRAS oncogenic activity, not just on specific KRAS mutations. Apigenin and certain flavonoids also have high binding energies with aromatase (involved in estrogen production) and bacterial infections, i.e., DNA gyrase B and 3R-hydroxy acyl-ACP dehydratase (FABZ). Our findings are pivotal in identifying specific flavonoids that can effectively inhibit targeted proteins, paving the way for the development of innovative flavonoid-based drugs. Full article
(This article belongs to the Special Issue Drug Discovery Based on Natural Products)
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