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Isolation and Biological Activities of Natural Products: Focus on Molecular Advance

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: 25 August 2025 | Viewed by 742

Special Issue Editors


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Guest Editor
1. Department of Chemical Engineering, Faculty of Science, University of Vigo (Campus Ourense), As Lagoas, 32004 Ourense, Spain
2. Instituto de Agroecoloxía e Alimentación (IAA), University of Vigo (Campus Auga), As Lagoas, 32004 Ourense, Spain
Interests: oxidative stress; metabolic diseases; antioxidant activity; food chemistry; extraction; food & nutrition; antioxidants; cardiovascular disease; food science and technology; phytochemicals

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Guest Editor
Food and Health Omics, Department of Analytical and Food Chemistry, Faculty of Science, University of Vigo-Ourense Campus, 32004 Ourense, Spain
Interests: olive by-products; bioactive compounds

Special Issue Information

Dear Colleagues,

Natural resources have long served as a critical resource for the discovery of biologically active compounds with potential therapeutic applications. Recent molecular advances have significantly enhanced our understanding of the mechanisms through which these compounds exert their biological effects. This Special Issue highlights the dual focus on sustainable practices for the isolation of bioactive compounds and recent molecular advances in understanding their biological activities, including anti-inflammatory, antioxidant, antimicrobial, anticancer, neuroprotective, anti-aging, and other properties. Coupled with this, the integration of advanced molecular techniques, such as omics technologies, bioinformatics, and high-throughput screening, has enabled a deeper investigation into the structure-activity relationships, bioavailability, and deeper exploration of the mechanisms underlying the biological activities of these biocompounds. Topics covered include cutting-edge methods for sustainable extraction, advances in bioinformatics and omics technologies for bioactivity analysis, and the use of molecular docking and high-throughput screening to predict and enhance bioactivity. In vivo studies are also encouraged to understand the therapeutic effects of natural bioactive compounds. This issue provides a comprehensive overview of how the convergence of sustainability and molecular advances is shaping the future of natural product research, with implications for drug discovery, health food development, and cosmeceuticals.

Dr. Pedro Ferreira
Dr. Patricia Reboredo-Rodríguez
Guest Editors

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Keywords

  • natural products
  • sustainable isolation
  • biological activities
  • therapeutic potential
  • structure-activity relationships
  • omics technologies
  • bioavailability
  • functional foods
  • green chemistry
  • molecular docking

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Published Papers (1 paper)

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Research

22 pages, 2060 KiB  
Article
Predictions of the Biological Effects of the Main Components of Tarragon Essential Oil
by Andrijana Pujicic, Iuliana Popescu, Daniela Dascalu, David Emanuel Petreuș and Adriana Isvoran
Int. J. Mol. Sci. 2025, 26(5), 1860; https://doi.org/10.3390/ijms26051860 - 21 Feb 2025
Viewed by 572
Abstract
Artemisia dracunculus/(tarragon) is a perennial plant used in traditional medicine and the food industry. The plant is known to have beneficial effects on health, such as antibacterial, antifungal, antiseptic, carminative, anti-inflammatory, antipyretic, anthelmintic, etc. In this study, the compounds present in the [...] Read more.
Artemisia dracunculus/(tarragon) is a perennial plant used in traditional medicine and the food industry. The plant is known to have beneficial effects on health, such as antibacterial, antifungal, antiseptic, carminative, anti-inflammatory, antipyretic, anthelmintic, etc. In this study, the compounds present in the highest concentrations in the essential oils obtained by different extraction methods from tarragon found on the Romanian market were identified by gas chromatography–mass spectrometry. The biological activity of these compounds was predicted using the computational tools ADMETlab3.0, admetSAR3.0, CLC-Pred2.0, and AntiBac-Pred. Also, the main molecular target of these compounds was predicted and the interactions with this protein were evaluated using molecular docking. The compounds identified in high concentrations in the obtained essential oils are estragole, cis-β-ocimene, trans-β-ocimene, limonene, eugenol methyl ether, eugenol acetate, eugenol, caryophyllene oxide, and α-pinene. The absorption, distribution, metabolism, excretion, and toxicity profiles of these compounds show that they are generally safe, but some of them can cause skin sensitization and respiratory toxicity and are potential inhibitors of the organic anion transporters OATP1 and OATP2. Several of these compounds exert antibacterial activity against some species of Staphylococcus, Streptococcus, and Prevotella. All compounds reveal potential cytotoxicity for several types of cancer cells. These findings may guide further experimental studies to identify medical and pharmacological applications of tarragon extracts or specific compounds that can be isolated from these extracts. Full article
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