Sustainable Approaches and Strategies for Bioactive Natural Compounds

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Natural Products".

Deadline for manuscript submissions: 25 October 2025 | Viewed by 437

Special Issue Editors


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Guest Editor
1. Department of Biotechnology, Chemistry, and Pharmacy, University of Siena, Via Aldo Moro, 2, 53100 Siena, Italy
2. SienabioACTIVE, University of Siena, Via Aldo Moro, 2, 53100 Siena, Italy
Interests: biochemistry; circular bioeconomy; rare diseases; system biology
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Department of Biotechnology, Chemistry and Pharmacy, University of Siena, Via Aldo Moro, 2, 53100 Siena, Italy
Interests: biochemistry; circular bioeconomy; rare diseases; system biology; bioinformatics
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Department of Biotechnology, Chemistry and Pharmacy, University of Siena, Via Aldo Moro, 2, 53100 Siena, Italy
Interests: biochemistry; circular bioeconomy; rare diseases; artificial intelligence; bioinformatics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The growing demand for sustainability has driven research towards naturally derived compounds. This paradigm promotes the valorization of renewable biological resources, reducing waste and environmental impact while fostering innovative therapeutic solutions.

Advances in biochemistry and computational biology play a pivotal role in identifying, optimizing, and characterizing natural compounds. Biochemical approaches enable the elucidation of the molecular mechanisms underlying bioactivity, facilitating the rational design of enhanced bioactive molecules. Simultaneously, computational methods, including molecular docking, machine learning, and systems biology, accelerate the discovery and optimization of novel bioactive compounds, improving their efficacy and specificity.

This Special Issue aims to highlight interdisciplinary research integrating biochemical and computational strategies for the discovery of bioactive natural compounds. As the Guest Editor of this Special Issue, I invite researchers to contribute original research articles, reviews, mini-reviews, and perspective papers that showcase pioneering circular bioeconomy principles and cutting-edge scientific methodologies that contribute to the development of sustainable solutions.

Prof. Dr. Annalisa Santucci
Dr. Alfonso Trezza
Dr. Anna Visibelli
Guest Editors

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Keywords

  • natural compounds
  • sustainability
  • biochemical approaches
  • computational biology
  • molecular docking
  • machine learning
  • systems biology
  • bioactive molecules

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Published Papers (1 paper)

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Research

19 pages, 1615 KiB  
Article
A Stroll Through Saffron Fields, Cannabis Leaves, and Cherry Reveals the Path to Waste-Derived Antimicrobial Bioproducts
by Stefania Lamponi, Roberta Barletta, Michela Geminiani, Alfonso Trezza, Luisa Frusciante, Behnaz Shabab, Collins Nyaberi Nyong’a and Annalisa Santucci
Pharmaceuticals 2025, 18(7), 1003; https://doi.org/10.3390/ph18071003 - 3 Jul 2025
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Abstract
Background: The accumulation of agri-food waste is a major environmental and economic challenge and converting these by-products into bioactive compounds fits within the circular bioeconomy. This study aimed to evaluate the antimicrobial potential of extracts derived from Cannabis sativa L. leaves (CSE), Crocus [...] Read more.
Background: The accumulation of agri-food waste is a major environmental and economic challenge and converting these by-products into bioactive compounds fits within the circular bioeconomy. This study aimed to evaluate the antimicrobial potential of extracts derived from Cannabis sativa L. leaves (CSE), Crocus sativus tepals (CST), and Prunus avium L. cherry waste (VCE) against four key bacterial species (Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Pseudomonas aeruginosa). Methods: Minimum inhibitory concentration (MIC) assays were performed to assess antibacterial activity, while a bioinformatic pipeline was implemented to explore possible molecular targets. Full-proteome multiple sequence alignments across the bacterial strains were used to identify conserved, strain-specific proteins, and molecular docking simulations were applied to predict binding interactions between the most abundant compounds in the extracts and their targets. Results: CSE and CST demonstrated bacteriostatic activity against S. aureus and B. subtilis (MIC = 15.6 mg/mL), while VCE showed selective activity against B. subtilis (MIC = 31.5 mg/mL). CodY was identified as a putative molecular target for CSE and CST, and ChaA for VCE. Docking results supported the possibility of spontaneous binding between abundant extract constituents and the predicted targets, with high binding affinities triggering a strong interaction network with target sensing residues. Conclusions: This study demonstrates the antimicrobial activity of these agri-food wastes and introduces a comprehensive in vitro and in silico workflow to support the bioactivity of these agri-food wastes and repurpose them for innovative, eco-sustainable applications in the biotechnology field and beyond. Full article
(This article belongs to the Special Issue Sustainable Approaches and Strategies for Bioactive Natural Compounds)
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