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Synthesis, Bioactivity and Structure–Activity Relationship of Natural Products and Their...
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Synthesis, Bioactivity and Structure–Activity Relationship of Natural Products and Their Derivatives

A Special Issue of Molecules (ISSN 1420-3049) belonging to the section "Natural Products Chemistry".

Deadline for manuscript submissions: closed (30 April 2026) | Viewed by 5404

Editors

Dr. Jelena R. Đorović Jovanović

E-Mail Website
Guest Editor
Department of Science, Institute for Information Technologies, University of Kragujevac, Jovana Cvijića bb, 34000 Kragujevac, Serbia
Interests: antioxidants; DFT; molecular docking simulations; molecular dynamics simulations; drug design
Dr. Jelena S. Katanic Stankovic

E-Mail Website
Guest Editor
Department of Science, Institute for Information Technologies, University of Kragujevac, Liceja Kneževine Srbije 1A, 34000 Kragujevac, Serbia
Interests: herbal medicine; phytochemistry; polyphenols; antioxidants; anti-inflammatory natural products
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Natural products and their derivatives have been a cornerstone of pharmaceutical research, serving as a rich source of bioactive compounds with diverse chemical structures and therapeutic properties. These naturally occurring molecules, often derived from plants, microorganisms, and marine organisms, provide unique scaffolds that inspire synthetic modifications to enhance their efficacy, stability, and selectivity. The study of these compounds continues to bridge traditional medicine and modern drug discovery, offering promising solutions to address unmet medical needs.

This Special Issue explores the transformative potential of natural products in drug discovery and development. Emphasizing their synthesis, biological evaluation, and structure–activity relationship (SAR) studies, it aims to uncover the mechanisms underlying their therapeutic effects and optimize their efficacy. Natural products, derived from diverse biological sources, have long been integral to pharmaceutical innovation, offering unique molecular frameworks for novel drug development.

For this Special Issue, we welcome contributions highlighting advanced methodologies for isolating, synthesizing, and modifying natural compounds. It also focuses on evaluating their bioactivities, such as antimicrobial, anticancer, and anti-inflammatory properties, and how structural modifications can enhance these effects. Integrating synthetic chemistry, computational modeling, and modern bioanalytical techniques is especially encouraged to provide a comprehensive understanding of these compounds’ mechanisms of action.

Targeted at researchers and professionals in medicinal chemistry, pharmacology, and biotechnology, this Special Issue seeks to foster collaboration across disciplines. Authors are encouraged to submit original research articles that contribute to advancing the field. Submission guidelines and deadlines are available on the journal's online platform.

The Special Issue will includes also articles from the 3rd International Conference on Chemo and BioInformatics (https://iccbikg.kg.ac.rs/), Kragujevac, Serbia, 25–26 September 2025.

Dr. Jelena R. Đorović Jovanović
Dr. Jelena S. Katanic Stankovic
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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized 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

  • natural products
  • structure–activity relationship (SAR)
  • semi-synthetic derivatives
  • bioactivity
  • drug discovery
  • therapeutic potential
  • pharmaceutical innovation
  • bioactive compound modification

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Published Papers (4 papers)

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Research

17 pages, 1471 KB  
Article
Design, Synthesis, and Herbicidal Activity of Novel Dihydrochalcones Derived from Flavokawains and Their Analogs
by Suriyaphong Poprom, Jatuporn Meesin, Warot Chotpatiwetchkul, Watcharee Waratchareeyakul, Nawasit Chotsaeng, Chamroon Laosinwattana and Naphat Somala
Molecules 2026, 31(10), 1587; https://doi.org/10.3390/molecules31101587 - 9 May 2026
Viewed by 655
Abstract
Weeds are a major cause of crop production losses worldwide, and environmentally friendly chemical control based on natural or semisynthetic compounds has attracted increasing attention. In this study, flavokawains, a class of natural chalcones, and their analogues were converted into dihydrochalcones (1 [...] Read more.
Weeds are a major cause of crop production losses worldwide, and environmentally friendly chemical control based on natural or semisynthetic compounds has attracted increasing attention. In this study, flavokawains, a class of natural chalcones, and their analogues were converted into dihydrochalcones (1–27) via Pd-catalyzed hydrogenation. The herbicidal activities of these compounds were evaluated against Chinese amaranth (Amaranthus tricolor) and barnyard grass (Echinochloa crus-galli). Several compounds significantly inhibited seed germination and seedling growth in both species. Herbicidal activity was strongly influenced by the type and position of aromatic substituents, with electron-withdrawing groups and meta substitution providing higher activity. The meta-chloro derivative (15) exhibited the highest activity, markedly inhibiting seed germination as well as shoot and root growth. Further investigation of its mode of action revealed that this compound interfered with seed imbibition, inhibited α-amylase activity, and affected membrane integrity and malondialdehyde (MDA) levels in A. tricolor in a concentration-dependent manner. These findings provide valuable insights for the development of natural product-derived herbicides. Full article
(This article belongs to the Special Issue Synthesis, Bioactivity and Structure–Activity Relationship of Natural Products and Their Derivatives)
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23 pages, 3598 KB  
Article
Study of the Cytotoxic and Wound Healing Activity of Polysaccharides from Bovistella utriformis
by Aya Maaloul, Piedad Valverde-Guillén, Casimiro Cárdenas-García, Claudia Pérez Manríquez, Marisel Araya-Rojas, Manuel Marí-Beffa, Victor Fajardo and Roberto T. Abdala Díaz
Molecules 2026, 31(4), 653; https://doi.org/10.3390/molecules31040653 - 13 Feb 2026
Cited by 1 | Viewed by 1072
Abstract
Bovistella utriformis (Bull.) Demoulin & Rebriev is a cosmopolitan puffball mushroom traditionally recognized for its anti-inflammatory and wound-healing properties. This study aimed to evaluate the cytotoxic profile, regenerative potential, and molecular effects of polysaccharides extracted from B. utriformis (PsBU) using complementary in vitro [...] Read more.
Bovistella utriformis (Bull.) Demoulin & Rebriev is a cosmopolitan puffball mushroom traditionally recognized for its anti-inflammatory and wound-healing properties. This study aimed to evaluate the cytotoxic profile, regenerative potential, and molecular effects of polysaccharides extracted from B. utriformis (PsBU) using complementary in vitro and in vivo approaches. Thermogravimetric analysis revealed good thermal stability up to 300 °C with 26.91% residual mass at 800 °C. Human HaCaT keratinocytes were used to assess cell viability, proliferation, and cell-cycle distribution through MTT assays and flow cytometry, while wound-healing activity was examined using in vitro scratch assays. PsBU exhibited no cytotoxic effects across concentrations from 19.53 to 10,000 µg mL−1, with cell viability remaining above 68%. At 5000 and 10,000 µg mL−1, viability increased to 130% and 126%, respectively. The optimal in vitro wound-healing effect was observed at 500 µg mL−1, achieving 40% wound closure at 32 h. Label-free quantitative proteomic analysis by UHPLC-HRMS identified 83 differentially expressed proteins, including upregulation of tissue repair-related factors such as plasminogen and FHL2, alongside modulation of cell-cycle regulation and mRNA transport pathways. In vivo zebrafish caudal fin regeneration assays demonstrated maximal regenerative activity at 200 µg mL−1 (p < 0.001 vs. control). Overall, these findings demonstrate that B. utriformis polysaccharides are safe bioactive compounds that promote key biological processes involved in tissue regeneration, supporting their potential application as natural wound-healing agents. Full article
(This article belongs to the Special Issue Synthesis, Bioactivity and Structure–Activity Relationship of Natural Products and Their Derivatives)
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26 pages, 3351 KB  
Article
Green Contributions to the Chemistry of Perezone and Oxidation of the Double Bond of the Side Chain: A Theoretical Study and Cytotoxic Evaluation in MDA-MB231 Cells
by René Gerardo Escobedo-González, Joel Martínez, Adriana L. Rivera-Espejel, Claudia L. Vargas-Requena, María Inés Nicolás-Vázquez and René Miranda Ruvalcaba
Molecules 2025, 30(23), 4603; https://doi.org/10.3390/molecules30234603 - 30 Nov 2025
Cited by 2 | Viewed by 985
Abstract
Perezone, a sesquiterpene quinone, was the first natural product isolated in crystalline form on the American continent in 1852. It is commonly found in the roots of herbs from the Acourtia species (formerly Perezia). This molecule, along with its synthetic isomer isoperezone, [...] Read more.
Perezone, a sesquiterpene quinone, was the first natural product isolated in crystalline form on the American continent in 1852. It is commonly found in the roots of herbs from the Acourtia species (formerly Perezia). This molecule, along with its synthetic isomer isoperezone, exhibits antineoplastic effects, among others. In this study, an enzymatic reaction (green chemistry) was employed to oxidize the C12−C13 double bond of perezone and isoperezone. This method proved to be more effective than traditional toxic chemical oxidants. As result, epoxides were obtained, followed by acetonides, diols, and esters. All compounds were successfully synthesized and characterized using standard spectroscopic techniques. In breast cancer cell tests, the isoperezone acetonide showed the highest cytotoxicity, with an IC50 of 8.44 µM. Additionally, a computational study was performed at the DFT (B3LYP) level of theory, indicating that the geometrical and energy differences between 6-R and 6-S stereoisomers are 0.5 kcal/mol, and the spectroscopic and electronic properties aligned with the experimental data. Finally, molecular docking revealed binding energies of −8.14 kcal/mol for 6-R and −8.04 kcal/mol for 6-S, with a hydrogen bond of 2.9 Å involving the His121 residue. A chemoinformatic prediction was also conducted to compare cytotoxicity results. Full article
(This article belongs to the Special Issue Synthesis, Bioactivity and Structure–Activity Relationship of Natural Products and Their Derivatives)
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25 pages, 1726 KB  
Article
Spray-Dried Microcapsules of Lavandin (Lavandula × intermedia) Essential Oil: Formulation and Functional Properties
by Jelena Bajac, Milena Terzić, Branislava Nikolovski, Lidija Petrović, Branimir Bajac, Gökhan Zengin and Ivana Mitrović
Molecules 2025, 30(20), 4098; https://doi.org/10.3390/molecules30204098 - 15 Oct 2025
Cited by 1 | Viewed by 1713
Abstract
Lavandin essential oil (LEO) (Lavandula × intermedia) is a high-yielding aromatic product with broad bioactive potential, but its direct application is hindered by its volatility, rapid oxidation, and environmental sensitivity. In this study, the microencapsulation of LEO by spray drying using [...] Read more.
Lavandin essential oil (LEO) (Lavandula × intermedia) is a high-yielding aromatic product with broad bioactive potential, but its direct application is hindered by its volatility, rapid oxidation, and environmental sensitivity. In this study, the microencapsulation of LEO by spray drying using different wall materials was investigated: Maltodextrin (MD), Gum Arabic (GA), Whey Protein Concentrate (WPC), Inulin (IN), and Modified Starch (Hi-Cap). The resulting formulations exhibited encapsulation efficiencies (EEs) of 55.35–83.29%, oil retention (RE) of 49.07–76.65%, and yields of 41.39–71.47%. The MD/GA blend with Tween 80 performed best, as it offered high EE and RE, low residual moisture, fast reconstitution, and strong protection of the encapsulated oil against thermal and moisture stress. Gas chromatography–mass spectrometry (GC–MS) identified 38 volatile components, with linalyl acetate (30.38%) and linalool (24.65%) being the major components. Biological tests confirmed that the antimicrobial and antifungal activity of lavandin against some pathogens was maintained even when a much lower concentration of the oil (1–5%) was used in encapsulated form. Antioxidant activity decreased after encapsulation, while tyrosinase inhibition increased, indicating cosmetic potential. These results show that spray drying is an effective strategy for stabilizing LEO and expanding its applications in various industries. Full article
(This article belongs to the Special Issue Synthesis, Bioactivity and Structure–Activity Relationship of Natural Products and Their Derivatives)
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