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Natural Compounds: Structural Diversity, Modifications, and Biological Activities
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Natural Compounds: Structural Diversity, Modifications, and Biological Activities

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

Deadline for manuscript submissions: 20 July 2025 | Viewed by 949

Special Issue Editor

Prof. Dr. Tomasz Pospieszny

E-Mail Website
Guest Editor
Department of Bioactive Products, Faculty of Chemistry, Adam Mickiewicz University, Uniwersytetu Poznańskiego 8, 61-614 Poznan, Poland
Interests: organic chemistry; natural products; structure modeling; organic physicochemistry; spectroscopic analysis

Special Issue Information

Dear Colleagues,

Natural compounds remain an invaluable source of bioactive molecules with diverse chemical structures and therapeutic potential. This Special Issue highlights recent advances in the discovery, structural elucidation, and biological evaluation of natural products derived from various sources, including plants, fungi, and marine organisms. Particular attention is given to compounds featuring unique structural motifs and rare modifications—such as polyoxygenation, glycosylation, or halogenation—that enhance their biological activity. Contributions include studies on a wide array of compound classes, such as steroids, alkaloids, terpenes, and phenolics, with demonstrated potential in anticancer, antimicrobial, anti-inflammatory, and metabolic disease therapies. By showcasing both unmodified natural products and their synthetic or semi-synthetic derivatives, this Special Issue aims to provide a comprehensive overview of current strategies for exploiting natural scaffolds in the development of innovative therapeutic agents.

This Special Issue is supervised by Prof. Dr. Tomasz Pospieszny and assisted by MSc. Grzegorz Hajdaś（Adam Mickiewicz University).

Prof. Dr. Tomasz Pospieszny
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

  • bile acids
  • molecular research
  • biological activity
  • natural products
  • steroids

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Published Papers (2 papers)

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Research

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21 pages, 4100 KiB  
Article
Antitumor Activity of Tetrahydro-β-carboline Derivatives via Inhibition of Kinesin Spindle Protein: Validation by Molecular Docking, Molecular Dynamics, and In Vitro Assays
by Saizhen Guo, Ming Zhang, Xingyuan Zhang, Wenjuan Yuan, Chengting Zi, Zemin Xiang and Yongkai Xi
Int. J. Mol. Sci. 2025, 26(11), 5396; https://doi.org/10.3390/ijms26115396 - 4 Jun 2025
Viewed by 130
Abstract
The tetrahydro-β-carboline heterocycle is a privileged scaffold found in numerous natural products and bioactive drugs, demonstrating significant potential for cancer therapy. In this study, we designed and synthesized 33 novel tetrahydro-β-carboline derivatives (2–34) based on this core structure and [...] Read more.
The tetrahydro-β-carboline heterocycle is a privileged scaffold found in numerous natural products and bioactive drugs, demonstrating significant potential for cancer therapy. In this study, we designed and synthesized 33 novel tetrahydro-β-carboline derivatives (2–34) based on this core structure and evaluated their anticancer activity against human lung cancer (A549). Among them, compounds 8 and 16 exhibited potent cytotoxicity against A549 cells, effectively suppressing cell migration and colony formation. Mechanistic studies revealed that these compounds promoted apoptosis by upregulating pro-apoptotic Bax, downregulating anti-apoptotic Bcl-2, and activating caspase proteins. Molecular docking and dynamics simulations demonstrated that compounds 8 and 16 form stable complexes with the Eg5 protein through multiple hydrogen bonds, which was further validated by thermal shift assays. Collectively, these findings indicate that compounds 8 and 16 induce apoptosis in A549 cells by selectively targeting and stabilizing Eg5, highlighting their potential as lead candidates for lung cancer therapy. Full article
(This article belongs to the Special Issue Natural Compounds: Structural Diversity, Modifications, and Biological Activities)
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Review

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40 pages, 7237 KiB  
Review
Recent Advances in Steroid Discovery: Structural Diversity and Bioactivity of Marine and Terrestrial Steroids
by Grzegorz Hajdaś, Hanna Koenig and Tomasz Pospieszny
Int. J. Mol. Sci. 2025, 26(7), 3203; https://doi.org/10.3390/ijms26073203 - 30 Mar 2025
Viewed by 562
Abstract
Steroids have been pivotal in medicine and biology, with research into their therapeutic potential accelerating over the past few decades. This review examines recent steroid discoveries from marine and terrestrial sources, highlighting both novel compounds and those with newly identified biological activities. The [...] Read more.
Steroids have been pivotal in medicine and biology, with research into their therapeutic potential accelerating over the past few decades. This review examines recent steroid discoveries from marine and terrestrial sources, highlighting both novel compounds and those with newly identified biological activities. The structural diversity of these steroids contributes to their wide range of biological activity, including anticancer, antimicrobial, antidiabetic, anti-inflammatory, and immunomodulatory properties. Particular emphasis is placed on steroids derived from marine invertebrates, fungi, and medicinal plants, which have shown promising therapeutic potential. Advances in analytical techniques such as NMR spectroscopy and mass spectrometry have facilitated the identification of these compounds. These findings emphasize the growing importance of steroids in addressing pressing global health issues, particularly antibiotic resistance and cancer, where new therapeutic strategies are urgently needed. Although many newly identified steroids exhibit potent bioactivity, challenges remain in translating these findings into clinical therapies. Ongoing exploration of natural sources, along with the application of modern synthetic and computational methods, will be crucial in unlocking the full therapeutic potential of steroid-based compounds. Full article
(This article belongs to the Special Issue Natural Compounds: Structural Diversity, Modifications, and Biological Activities)
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