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Therapeutic Potential of Natural Compounds: Insights into Mechanisms, Molecular Docking, and Biological Activities, 2nd Edition

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: 30 May 2025 | Viewed by 1129

Special Issue Editors

Dr. Rafał Hałasa

E-Mail Website
Guest Editor
Department of Pharmaceutical Microbiology, Medical University of Gdańsk, 80-416 Gdańsk, Poland
Interests: antimicrobials plant secondary metabolites; plant extracts; synthetic derivatives; bacterial antibiotic resistance; antimicrobial assay; mechanism of action; clinical microbiology; diagnostic microbiology; microbial pathogenesis; hospital epidemiology
Special Issues, Collections and Topics in MDPI journals
Dr. Katarzyna Turecka

E-Mail Website
Guest Editor
Department of Pharmaceutical Microbiology, Medical University of Gdańsk, Gen. J. Hallera Av. 107, 80-416 Gdańsk, Poland
Interests: pharmaceutical microbiology; antibacterial compounds; antifungals; medical chemistry; molecular biology
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

For centuries, folk medicine has been used to treat various ailments afflicting people and animals; examples include plants, lichens, mushrooms, etc. The accurate determination of the biological properties of chemical compounds (i.e., those responsible for the healing properties of natural products) has progressed in tandem with the development of science. Naturally occurring compounds have become the basis for modern synthetic modifications, leading to the creation of active substances with more effective mechanisms of action, improved pharmacological parameters, and low side effects. Unfortunately, new or known diseases that are resistant to current preparations have been detected.Therefore, there is a constant need to identify new compounds/mixtures of compounds that can combat new diseases and allow us to control diseases that are immune to current treatments.

Led by Dr. Rafał Hałasa and Dr. Katarzyna Turecka, this Special Issue is devoted to natural compounds and their derivatives, including their biological activity and mechanisms of action that may have therapeutic uses in the fight against diseases. Original research articles and reviews on these and related topics will be considered for publication in this Special Issue.

Dr. Rafał Hałasa
Dr. Katarzyna Turecka
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 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

  • natural compounds
  • synthetic derivatives of natural compounds
  • biological activity
  • mechanism of action
  • molecular docking
  • therapeutic potential
  • anticancer
  • antimicrobial
  • antiviral
  • anti-civilization diseases
  • antiobesity
  • antidiabetes
  • preventing the development of cardiovascular diseases, including myocardial infarction, hypertension and ischemic heart disease
  • food hypersensitivity
  • antiallergy

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Related Special Issue

Published Papers (3 papers)

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Research

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12 pages, 3218 KiB  
Article
Metabolites Isolated from Senecio nutans Sch. Bip and Their Synthesized Oximes Inhibit Angiotensin I-Converting Enzyme Activity in Vascular Smooth Muscle
by Javier Palacios, Carlos Villarroel, Daniel Asunción-Alvarez, Fredi Cifuentes, Adrián Paredes, Chukwuemeka R. Nwokocha, Alejandro Castro-Álvarez and Claudio Parra
Int. J. Mol. Sci. 2025, 26(8), 3786; https://doi.org/10.3390/ijms26083786 - 17 Apr 2025
Viewed by 184
Abstract
Angiotensin-Converting Enzyme (ACE) plays a pivotal role in the renin–angiotensin system, modulating blood pressure and electrolyte homeostasis by deactivating bradykinin and activating angiotensin II. Metabolites from Senecio nutans (1 and 3), a plant indigenous to the Andean region of the Atacama [...] Read more.
Angiotensin-Converting Enzyme (ACE) plays a pivotal role in the renin–angiotensin system, modulating blood pressure and electrolyte homeostasis by deactivating bradykinin and activating angiotensin II. Metabolites from Senecio nutans (1 and 3), a plant indigenous to the Andean region of the Atacama Desert, and their respective oximes, 2 and 4, were subjected to molecular docking analysis, employing six ACE crystal structures. ACE activity assays revealed that oximes exhibited superior inhibitory effects compared to metabolites. Among the compounds investigated, 2 emerged as the most potent ACE inhibitor (2 = 11.5 μM and 4 = 13.4 μM). The vascular contractile response to Angiotensin I showed significant (p < 0.05) reductions in Ang I contraction with 2, 3, and 4 (97 ± 6%, 81 ± 6%, 81 ± 3% compared to control), while 1 exhibited no such effect. These results reinforce the potential of 2 as a promising ACE inhibitor and highlight its impact on vascular contractility. As such, it is a promising candidate for ACE inhibition and hypertension treatment. Full article
(This article belongs to the Special Issue Therapeutic Potential of Natural Compounds: Insights into Mechanisms, Molecular Docking, and Biological Activities, 2nd Edition)
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19 pages, 6001 KiB  
Article
A Comparative Study of Melittins from Apis florea and Apis mellifera as Cytotoxic Agents Against Non-Small Cell Lung Cancer (NSCLC) Cells and Their Combination with Gefitinib
by Pachara Sattayawat, Thida Kaewkod, Saruda Thongyim, Chutipa Chiawpanit, Yupanun Wutti-in, Chutamas Thepmalee, Yingmanee Tragoolpua, Terd Disayathanoowat and Aussara Panya
Int. J. Mol. Sci. 2025, 26(6), 2498; https://doi.org/10.3390/ijms26062498 - 11 Mar 2025
Viewed by 677
Abstract
Lung cancer remains one of the most lethal malignancies, often diagnosed at advanced stages, leading to limited treatment options. Thus, identifying natural products with potent anti-cancer activity is crucial for improving treatment outcomes. While the melittin from Apis mellifera (Mel-AM) has been extensively [...] Read more.
Lung cancer remains one of the most lethal malignancies, often diagnosed at advanced stages, leading to limited treatment options. Thus, identifying natural products with potent anti-cancer activity is crucial for improving treatment outcomes. While the melittin from Apis mellifera (Mel-AM) has been extensively studied, the melittin from Apis florea (Mel-AF), a bee species native to Southeast Asia, remains relatively underexplored. These peptides were comparatively investigated against non-small cell lung cancer (NSCLC) cell lines, A549, NCI-H460, and NCI-H1975. Mel-AF demonstrated a superior cytotoxicity (cytotoxic concentration 50% (CC50) = 2.55–5.06 µg/mL) compared to Mel-AM (CC50 = 4.32–8.48 µg/mL). While both peptides induced apoptosis via the intrinsic mitochondrial pathway, Mel-AF exhibited a more pronounced effect, significantly enhancing apoptosis induction compared to Mel-AM. Both peptides inhibited cell migration and invasion; however, when combined with gefitinib, Mel-AF more effectively enhanced the drug’s inhibitory effects on the A549 and NCI-H460 cell lines compared to Mel-AM, underscoring its superior potential as a therapeutic agent. Altogether, we demonstrated that these peptides induced apoptosis in NSCLC cell lines, with Mel-AF having more pronounced effects, and the combination use of peptides with a chemotherapeutic drug showed synergistic effects against lung cancer cells, enhancing their practical use in lung cancer treatments. Full article
(This article belongs to the Special Issue Therapeutic Potential of Natural Compounds: Insights into Mechanisms, Molecular Docking, and Biological Activities, 2nd Edition)
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Review

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42 pages, 1120 KiB  
Review
1,3-Dipolar Cycloaddition and Mannich Reactions of Alkynyl Triterpenes: New Trends in Synthetic Strategies and Pharmacological Applications
by Anastasiya V. Petrova and Oxana B. Kazakova
Int. J. Mol. Sci. 2025, 26(9), 4329; https://doi.org/10.3390/ijms26094329 - 2 May 2025
Abstract
Nitrogen-containing substitutes, such as 1,2,3-triazoles and Mannich bases, are major pharmacophore systems, among others. The presented review summarizes the recent advances (2019–2024) in the synthesis of 1,2,3-triazoles and Mannich bases conjugated with a triterpenic core. These structural modifications have proven to be effective [...] Read more.
Nitrogen-containing substitutes, such as 1,2,3-triazoles and Mannich bases, are major pharmacophore systems, among others. The presented review summarizes the recent advances (2019–2024) in the synthesis of 1,2,3-triazoles and Mannich bases conjugated with a triterpenic core. These structural modifications have proven to be effective strategies for modulating the biological activity of triterpenes, with particular emphasis on antitumor and antiviral properties. Recent efforts in expanding the structural diversity of triazoles through A-ring modifications and C28 (or C30) substitutions are discussed. Notably, the first examples of N-alkylation of indole triterpenoids by propargyl bromide are presented, along with the application of propargylamine in the synthesis of rare triterpenic aldimines. The review also covers an application of triterpene alkynes in Mannich base synthesis, focusing on functionalization at various positions, including C28 and C19 of the lupane platform, and incorporating of amino acid spacers. While significant progress has been made both in synthetic strategies and pharmacological applications, further research is needed to fully explore the antibacterial, anti-inflammatory, and antidiabetic potential. The review will be useful to researchers in the fields of organic synthesis, natural product and medicinal chemistry, and pharmacology. Full article
(This article belongs to the Special Issue Therapeutic Potential of Natural Compounds: Insights into Mechanisms, Molecular Docking, and Biological Activities, 2nd Edition)
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