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Molecules

Molecules is a leading international, peer-reviewed, open access journal of chemistry, and is published semimonthly online by MDPI.
Indexed in PubMed | Quartile Ranking JCR - Q2 (Biochemistry and Molecular Biology | Chemistry, Multidisciplinary)

All Articles (62,263)

  • Feature Paper
  • Article
  • Open Access

This study presents the results on the composition of hydro-distilled essential oils and the antioxidant properties of extracts isolated with different polarity solvents from the leaves (GLEO) and roots (GREO) of wild-grown Lithuanian goutweed (Aegopodium podagraria L.). The yields of GLEO and GREO were 0.22% and 0.04%. The identified compounds numbered 117 and 88, which constituted 99.4 and 99.2% of the total integrated peak area, respectively. The major GLEO constituents were sesquiterpenes germacrene D (17.53%), (E)-β-bergamotene (11.75%), (E,E)-α-farnesene (7.23%), and (E)-caryophyllene (5.29%), while monoterpene α-pinene (19.24%) was quantitatively dominant in GREO, followed by sesquiterpenes germacrene B (4.59%), (E)-caryophyllene (4.51%), β-barbatene (4.26%), and β-bazzanene (4.10%). Polyacetylene (Z)-falcarinol, which is an important bioactive compound, constituted 4.60% in GREO. The antioxidant characteristics of water, methanol, and acetone extracts were evaluated by the TPC, DPPH/ABTS•+ scavenging, and ORAC assays. The water and methanol extracts of the leaves were the strongest antioxidants; their TPC and ORAC values were 62.12 and 56.84 mg GAE/g, and 1426 and 1293 µM TE/g, respectively; the EC50 values of DPPH and ABTS•+ scavenging were 1.18 and 2.48, and 2.45 and 3.57 mg/mL, respectively. The results obtained may assist in developing antioxidants, cosmeceuticals, nutraceuticals, and other health-beneficial preparations from A. podagraria extracts.

15 December 2025

The GC-MS chromatograms of Aegopodium podagraria GLEO (A) and GREO (B) (The number of the major peaks marked as No. corresponds to the number of compounds presented in Table 1).

Stilbenes are a group of polyphenols that are gaining steady attention and have promising biological activity. While much attention is given to polyhydroxy compounds derived from resveratrol, other substituents remain largely unexplored. In this work, we present the results of studies on the synthesis, physicochemical characterisation, and ADME parameters simulation of polymethoxy and brominated stilbenes. We also examined their anticancer activity and found that some of the brominated compounds reveal desirable properties. While the brominated derivatives are not significantly more active than the polymethoxy derivatives, they were found to be safer for the tested pseudo-normal cell lines.

15 December 2025

  • Perspective
  • Open Access

The widespread use of anticancer drugs (ACDs) in human therapies determines the occurrence of these potent cytotoxic chemicals into aquatic ecosystems. Nowadays, ACDs are ubiquitous contaminants in wastewater effluents and freshwater compartments, raising urgent questions about their environmental impact. Designed to disrupt cellular proliferation, these compounds are inherently bioactive and can exert toxic effects on non-target organisms even at trace concentrations. Conventional fate and toxicity tests provide important initial data but are limited in ecological realism, often focusing on single-specie and single-endpoint under controlled conditions and overlooking complex interactions, trophic dynamics, and long-term chronic exposures. Knowledge of all these aspects is needed for proper monitoring, assessment, and regulation of ACDs. Simulated ecosystem experiments, such as mesocosms, provide intermediate-scale, semi-controlled platforms for investigating real-world exposure scenarios, assessing ACD fate, and identifying both direct and indirect ecological effects. They offer distinct advantages for evaluating the chronic toxicity of persistent pollutants by enabling realistic long-term contamination simulations and supporting the simultaneous collection of comprehensive hazard and exposure endpoints. This perspective underscores the growing concern surrounding the contamination of ACDs, examines the limitations of traditional assessment approaches, and advocates for mesocosm-based studies as a critical bridge between laboratory research and ecosystem-level understanding. By integrating mesocosm experiments into environmental fate and risk evaluation, we can better predict the behavior and ecological consequences of anticancer pharmaceuticals, guiding strategies to mitigate their impact on aquatic life.

15 December 2025

In this work, a stable silver nanoparticle (AgNPs) with strong surface plasmon resonance absorption (Abs) signals was synthesized using light-wave technology. In the absence of aptamers, AgNPs can aggregate in a given concentration of salt solution, resulting in significant changes in color. After adding the aptamer (Apt), it was observed that the aptamer can coordinate with AgNPs and adsorb on the surface of AgNPs, thereby maintaining the stability of the nanosol. In the presence of mercury ions (Hg2+), their high-affinity reaction with the aptamer compromised the latter’s protective effect on AgNPs, causing the color of the system to change again. Based on this, a simple and rapid new Abs method for detecting Hg2+ can be constructed. The linear range was 2.5 × 10−3–10.00 μmol/L, and the detection limit (DL) of the system was 2.03 nmol/L.

15 December 2025

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Molecular Simulations of Energy Materials
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Molecular Simulations of Energy Materials

Editors: Viorel Chihaia, Godehard Sutmann
State of the Art of Natural Antioxidants
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State of the Art of Natural Antioxidants

Extraction, Detection and Biofunctions
Editors: Mostafa Gouda, Yong He, Alaa El-Din A. Bekhit, Xiaoli Li

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Molecules - ISSN 1420-3049