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Biological Activities and Structure–Activity Relationships of Natural and Non-Natural Compounds

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 October 2025 | Viewed by 667

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Guest Editor
Department of Pharmacy, University of Genova, Viale Benedetto XV, 3, 16132 Genova, Italy
Interests: drug delivery; nanomedicine; hydrogels; antioxidant compound; cancer; pediatric therapy; nanoparticles; neurodegenerative diseases
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Special Issue Information

Dear Colleagues,

This Special Issue (SI) aims to explore the relationship between the chemical structure of compounds and their biological activities, focusing on both natural and synthetic substances and investigating their drug delivery.

Natural compounds, derived from plants, animals, and microorganisms, often possess complex structures that contribute to their diverse pharmacological effects, including antimicrobial, anti-inflammatory, and anticancer properties. This Special Issue aims to highlight various examples of natural compounds and their mechanisms of action, emphasizing how their structural features influence biological interactions.

In parallel, we aim to examine non-natural or synthetic compounds designed to mimic or enhance the biological activities of their natural counterparts. These compounds, created through chemical modifications or entirely new synthetic routes, offer opportunities to overcome the limitations of natural substances, such as poor bioavailability or toxicity. Structure–activity relationships (SARs) are crucial in this context as they provide insights into how modifications to molecular structures can alter biological outcomes.

Modern approaches to SAR studies, including computational modeling, which facilitate the identification of key structural elements responsible for specific biological activities, are discussed.

Additionally, this Special Issue addresses advancements in drug delivery systems, which are critical for optimizing the efficacy and safety of both natural and synthetic compounds. Different techniques in drug delivery, including targeted delivery, nanoparticle-based systems, and controlled release mechanisms, are discussed in relation to enhancing the therapeutic potential and minimizing the side effects of these compounds. 

Dr. Eleonora Russo
Guest Editor

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Keywords

  • natural compounds
  • synthetic compounds
  • biological activities
  • structure–activity relationship (SAR)
  • bioavailability
  • toxicity
  • computational modeling
  • drug delivery
  • nanomedicine

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Published Papers (1 paper)

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Research

24 pages, 1201 KiB  
Article
Insecticidal Activity of Monoterpenoids Against Sitophilus zeamais Motschulsky and Tribolium castaneum Herbst: Preliminary Structure–Activity Relationship Study
by Andrés G. Sierra-Quitian, Juliet A. Prieto-Rodríguez and Oscar J. Patiño-Ladino
Int. J. Mol. Sci. 2025, 26(7), 3407; https://doi.org/10.3390/ijms26073407 - 5 Apr 2025
Viewed by 292
Abstract
To contribute to the search for effective substances in pest control, this study describes the fumigant and contact toxicity against Tribolium castaneum and Sitophilus zeamais of four essential oils (EOs) and some of their major chemical constituents. The EOs from Tagetes zypaquirensis, [...] Read more.
To contribute to the search for effective substances in pest control, this study describes the fumigant and contact toxicity against Tribolium castaneum and Sitophilus zeamais of four essential oils (EOs) and some of their major chemical constituents. The EOs from Tagetes zypaquirensis, Anethum graveolens, Satureja viminea and Minthostachys mollis were obtained by steam distillation and chemically characterized using GC–MS. In the development of research, some monoterpenoids were isolated from the EOs, others were purchased commercially, and some were synthesized from the most active monoterpenoids present in EOs. The main components in the EOs were dill ether (28.56%), α-phellandrene (25.78%) and carvone (23.67%) for A. graveolens, piperitone oxide (30.40%) and pulegone (25.91%) in M. mollis, pulegone (37.40%) and p-menth-3-en-8-ol (11.83%) for S. viminea, and dihydrotagetone (32.13%), myrcene epoxide (19.64%) and β-myrcene (5.30%) for T. zypaquirensis. The results highlight the fumigant action (LC50) and contact toxicity (LD50) of EO from M. mollis against T. castaneum (LC50 of 4.8 µL/L air and LD50 of 6.5 µg/insect) and S. zeamais (LC50 of 7.0 µL/L air and LD50 of 5.81 µg/insect). Among the chemical constituents evaluated, R-carvone 2, piperitone oxide 5 and R-pulegone 6 stand out for their insecticidal potential against S. zeamais (LC50 between 3.0 and 42.4 µL/L, while LD50 between 14.9 and 24.6 µg/insect) and T. castaneum (LC50 between 2.2 and 4.8 µL/L, while LD50 between 4.8 and 13.1 µg/insect). Preliminary structure–activity analysis suggests that the presence of the carbonyl group with conjugated double bonds in cyclic monoterpenes is important for the insecticidal potential exhibited. Full article
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