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From Nature to Medicine: Exploring Natural Products for New Therapies

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".

Deadline for manuscript submissions: 30 June 2025 | Viewed by 1362

Special Issue Editor

Dr. Alejandro Madrid

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Guest Editor
Laboratorio de Productos Naturales y Síntesis Orgánica (LPNSO), Departamento de Ciencias y Geografía, Facultad de Ciencias Naturales y Exactas, Universidad de Playa Ancha, Avda. Leopoldo Carvallo 270, Playa Ancha, Valparaíso 2340000, Chile
Interests: composition of essential oils and their antimicrobial and cytotoxic activity; resinous exudate against microorganisms and cancer; hemisynthetic drugs derived from natural compounds; structural determination of new and known natural molecules; structure-activity relationship of synthetic and natural molecules
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

In current times, poor nutrition and lifestyles, together with environmental pollution and global warming, have contributed to the deterioration in the quality of life. This set of factors has exposed the human being to new and known microorganisms are more aggressive and resistant to current drugs, increasing the time of application of drugs and limiting the success of conventional treatments. In turn, these factors have generated an increase in non-communicable diseases such as cancer, at younger ages, deteriorating the quality of life of those affected and decreasing their life expectancy in addition to all the problems that come with the treatment of this disease. For this reason we are looking for new alternatives to conventional treatments of diseases caused by microorganisms and cancer through natural products such as essential oils, resinous exudates, and/or plant extracts, as well as the secondary metabolites present in these products and their hemisynthetic derivatives.

Dr. Alejandro Madrid
Guest Editor

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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.

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Keywords

  • secondary metabolites
  • flavonoids
  • terpenes
  • hemisynthetic compounds
  • cytotoxic activity
  • antimicrobial activity
  • antioxidant activity
  • natural products
  • essential oil
  • resinous exudate

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Published Papers (2 papers)

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13 pages, 2809 KiB  
Article
In Vitro and In Silico Cytotoxic Activity of Isocordoin from Adesmia balsamica Against Cancer Cells
by Valentina Silva, Evelyn Muñoz, Catalina Ferreira, Alessandra Russo, Joan Villena, Iván Montenegro, Daniela Birchmeier and Alejandro Madrid
Int. J. Mol. Sci. 2025, 26(5), 2238; https://doi.org/10.3390/ijms26052238 - 2 Mar 2025
Viewed by 768
Abstract
This study investigates the anticancer potential of isocordoin, a prenylated chalcone found in Adesmia balsamica. In vitro assays on colorectal (HT-29), breast (MCF-7) and prostate (PC-3) cancer cell lines, together with a non-cancerous colon cell line (CoN CCD841), revealed that isocordoin is [...] Read more.
This study investigates the anticancer potential of isocordoin, a prenylated chalcone found in Adesmia balsamica. In vitro assays on colorectal (HT-29), breast (MCF-7) and prostate (PC-3) cancer cell lines, together with a non-cancerous colon cell line (CoN CCD841), revealed that isocordoin is cytotoxic, with PC-3 and MCF-7 cells showing the highest sensitivity. The selectivity index was higher for PC-3 (5.2) than for MCF-7 (3.7) and HT-29 (2.9). Isocordoin induced morphological changes suggestive of apoptosis in tumor cells. Mechanistic studies on HT-29 and MCF-7 lines indicated that isocordoin might possess antioxidant properties while promoting the loss of mitochondrial membrane potential and caspases activation. Molecular docking showed a favorable interaction of isocordoin with caspase-3, which could explain its apoptotic effects. In silico predictions suggest that isocordoin has drug-like properties, including good absorption and permeability to the blood-brain barrier. The presence of the prenyl chain in isocordoin appears crucial for cytotoxic activity, supported by its higher lipophilicity and better interaction with caspase-3 compared to non-prenylated 2′,4′-dihydroxychalcone. Overall, isocordoin demonstrates promising anticancer activity, warranting further investigation as a potential therapeutic agent. Full article
(This article belongs to the Special Issue From Nature to Medicine: Exploring Natural Products for New Therapies)
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25 pages, 2156 KiB  
Article
A Computational Approach to Predictive Modeling Using Connection-Based Topological Descriptors: Applications in Coumarin Anti-Cancer Drug Properties
by Sakander Hayat and Suha Wazzan
Int. J. Mol. Sci. 2025, 26(5), 1827; https://doi.org/10.3390/ijms26051827 - 20 Feb 2025
Viewed by 463
Abstract
Cheminformatics bridges chemistry, computer science, and information technology to predict chemical behaviors using quantitative structure–property relationships (QSPRs). This study advances QSPR modeling by introducing novel connection-based graphical invariants, specifically designed to enhance the predictive accuracy for physicochemical properties (PCPs) of benzenoid hydrocarbons (BHs). [...] Read more.
Cheminformatics bridges chemistry, computer science, and information technology to predict chemical behaviors using quantitative structure–property relationships (QSPRs). This study advances QSPR modeling by introducing novel connection-based graphical invariants, specifically designed to enhance the predictive accuracy for physicochemical properties (PCPs) of benzenoid hydrocarbons (BHs). Employing cutting-edge computational methods, we evaluate these invariants against established descriptors in modeling the normal boiling point and standard heat of formation. The findings reveal superior predictive performance by newly proposed invariants, such as the sum-connectivity connection index, outperforming traditional indices like the Zagreb connection indices. Furthermore, we extend these methods to model the physicochemical properties of coumarin-related anti-cancer drugs, demonstrating their potential in drug development. The statistical analysis suggests that the most appropriate structure–property models are nonlinear. This work not only proposes robust tools for PCP estimation but also advocates for rigorous testing of descriptors to ensure relevance in cheminformatics. Full article
(This article belongs to the Special Issue From Nature to Medicine: Exploring Natural Products for New Therapies)
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