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Author: search.filters.author.Agüero-Chapin, GuillerminSubject: search.filters.subject.Drug discovery

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    Item type:Publication,
    Editorial: Harnessing marine biodiversity for novel antimicrobial agents against multidrug-resistant pathogens
    (Frontiers Media SA, 2025)
    Agüero-Chapin, Guillermin
    ;
    Domínguez-Pérez, Dany
    ;
    Marrero Ponce, Yovani  
    Antimicrobial resistance (AMR) is a defining challenge of our era, responsible for an alarming number of deaths that now surpass those caused by HIV and malaria. Projections estimate that by 2050, AMR could lead to 10 million deaths annually. The COVID19 pandemic has amplified this crisis, fueling the spread of multidrug-resistant (MDR) pathogens, particularly those associated with biofilms. In response, governments have begun adopting more agile investment models, while academia and emerging biotech initiatives play increasingly central roles in the discovery of next-generation antimicrobials. The ocean, covering over 70% of Earth’s surface, represents an extraordinary yet underexploited reservoir of chemical diversity. Marine ecosystems harbor a vast array of microorganisms and multicellular life forms adapted to extreme and varied habitats. These organisms, from actinomycetes to fish and fungi, produce structurally unique secondary metabolites as chemical defenses or communication tools—many of which exhibit promising antimicrobial activities. This Research Topic aims to showcase the potential of marine biodiversity in providing new solutions to counteract MDR pathogens. © The authors © Frontiers Media.
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    Item type:Publication,
    Unraveling the hemolytic toxicity tapestry of peptides using chemical space complex networks
    (Oxford University Press, 2024)
    Castillo-Mendieta, Kevin
    ;
    Agüero-Chapin, Guillermin
    ;
    Mora, José R.
    ;
    Pérez, Noel
    ;
    Contreras-Torres, Ernesto
    Peptides have emerged as promising therapeutic agents. However, their potential is hindered by hemotoxicity. Understanding the hemotoxicity of peptides is crucial for developing safe and effective peptide-based therapeutics. Here, we employed chemical space complex networks (CSNs) to unravel the hemotoxicity tapestry of peptides. CSNs are powerful tools for visualizing and analyzing the relationships between peptides based on their physicochemical properties and structural features. We constructed CSNs from the StarPepDB database, encompassing 2,004 hemolytic peptides, and explored the impact of seven different (dis)similarity measures on network topology and cluster (communities) distribution. Our findings revealed that each CSN extracts orthogonal information, enhancing the motif discovery and enrichment process. We identified 12 consensus hemolytic motifs, whose amino acid composition unveiled a high abundance of lysine, leucine, and valine residues, whereas aspartic acid, methionine, histidine, asparagine, and glutamine were depleted. Additionally, physicochemical properties were used to characterize clusters/communities of hemolytic peptides. To predict hemolytic activity directly from peptide sequences, we constructed multi-query similarity searching models, which outperformed cutting-edge machine learning-based models, demonstrating robust hemotoxicity prediction capabilities. Overall, this novel in silico approach uses complex network science as its central strategy to develop robust model classifiers, characterize the chemical space, and discover new motifs from hemolytic peptides. This will help to enhance the design/selection of peptides with potential therapeutic activity and low toxicity. ©2024 Toxicological Sciences ©2024 The authors.
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