Computational Approaches for Antimicrobial Peptide Delivery DOI
Thuanny Borba Rios, Samilla B. Rezende, Mariana Rocha Maximiano

et al.

Bioconjugate Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 14, 2024

Peptides constitute alternative molecules for the treatment of infections caused by bacteria, viruses, fungi, and protozoa. However, their therapeutic effectiveness is often limited enzymatic degradation, chemical physical instability, toxicity toward healthy human cells. To improve pharmacokinetic (PK) pharmacodynamic (PD) profiles, novel routes administration are being explored. Among these, nanoparticles have shown promise as potential carriers peptides, although design delivery vehicles remains a slow painstaking process, heavily reliant on trial error. Recently, computational approaches been introduced to accelerate development effective drug systems peptides. Here we present an overview some these strategies discuss optimize delivery.

Language: Английский

Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges DOI Creative Commons

Iman Salahshoori,

Mahdi Golriz,

Marcos A.L. Nobre

et al.

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 395, P. 123888 - 123888

Published: Dec. 27, 2023

Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals' targeted and effective administration. However, the intricate interplay between formulations poses challenges their design optimization. Simulations have emerged as indispensable tools for comprehending these interactions enhancing DDS performance to address this complexity. This comprehensive review explores latest advancements simulation techniques provides detailed analysis. The encompasses various methodologies, including molecular dynamics (MD), Monte Carlo (MC), finite element analysis (FEA), computational fluid (CFD), density functional theory (DFT), machine learning (ML), dissipative particle (DPD). These are critically examined context of research. article presents illustrative case studies involving liposomal, polymer-based, nano-particulate, implantable DDSs, demonstrating influential simulations optimizing systems. Furthermore, addresses advantages limitations It also identifies future directions research development, such integrating multiple techniques, refining validating models greater accuracy, overcoming limitations, exploring applications personalized medicine innovative DDSs. employing like MD, MC, FEA, CFD, DFT, ML, DPD offer crucial insights into behaviour, aiding Despite advantages, rapid cost-effective screening, require validation addressing limitations. Future should focus on models, enhance outcomes. paper underscores contribution emphasizing providing valuable facilitating development optimization ultimately patient As we continue explore impact advancing discovery improving DDSs is expected be profound.

Language: Английский

Citations

56
Perspectives in Searching Antimicrobial Peptides (AMPs) Produced by the Microbiota DOI Creative Commons
Luigui Gallardo-Becerra,

Melany Cervantes-Echeverría,

Fernanda Cornejo‐Granados

et al.

Microbial Ecology, Journal Year: 2023, Volume and Issue: 87(1)

Published: Dec. 1, 2023

Changes in the structure and function of microbiota are associated with various human diseases. These microbial changes can be mediated by antimicrobial peptides (AMPs), small produced host their microbiota, which play a crucial role host-bacteria co-evolution. Thus, studying AMPs (microbial AMPs), we better understand interactions between bacteria microbiome homeostasis. Additionally, new source compounds against pathogenic multi-resistant bacteria. Further, growing accessibility to metagenomic metatranscriptomic datasets presents an opportunity discover AMPs. This review examines structural properties microbiota-derived AMPs, molecular action mechanisms, genomic organization, strategies for identification any data as well experimental testing. Overall, provided comprehensive overview this important topic from perspective.

Language: Английский

Citations

20
Tailoring polymer architectures to drive molecular sieving in protein-polymer hybrids DOI Creative Commons
Kriti Kapil, Hironobu Murata, Lucca Trachsel

et al.

Sustainable Chemistry and Pharmacy, Journal Year: 2025, Volume and Issue: 45, P. 101988 - 101988

Published: March 14, 2025

Language: Английский

Citations

0
Application of Peptide Nanostructures in the Food Industry DOI Creative Commons
Margarita Terziyska, Veselin Vladev, Zhelyazko Terziyski

et al.

BIO Web of Conferences, Journal Year: 2025, Volume and Issue: 170, P. 01002 - 01002

Published: Jan. 1, 2025

The purpose of this article is to present the concept nanotechnology, its growing importance in food industry, and challenges associated with use, a special focus on peptide nanostructures. Peptide nanostructures are innovative materials that self-assemble into nanometer-scale configurations such as nanoparticles, nanocapsules, nanofibers. These structures can encapsulate bioactive ingredients vitamins, antioxidants, minerals, providing controlled release enhanced bioavailability. also exhibit strong antimicrobial properties, making them suitable for use natural bio-preservatives, reducing risk microbial contamination, extending shelf life products. In packaging, these improve barrier properties materials, protecting from external influences maintaining freshness. This examines current research applications nanostructures, highlighting their unique potential benefits industry. Despite promising potential, addressing issues related safety public acceptance technologies remains important ensure successful implementation.

Language: Английский

Citations

0
Molecular Modelling in Bioactive Peptide Discovery and Characterisation DOI Creative Commons
Clement Agoni, Raúl Fernández-Díaz, Patrick Brendan Timmons

et al.

Biomolecules, Journal Year: 2025, Volume and Issue: 15(4), P. 524 - 524

Published: April 3, 2025

Molecular modelling is a vital tool in the discovery and characterisation of bioactive peptides, providing insights into their structural properties interactions with biological targets. Many models predicting peptide function or structure rely on intrinsic properties, including influence amino acid composition, sequence, chain length, which impact stability, folding, aggregation, target interaction. Homology predicts structures based known templates. Peptide-protein can be explored using molecular docking techniques, but there are challenges related to inherent flexibility addressed by more computationally intensive approaches that consider movement over time, called dynamics (MD). Virtual screening many usually against single target, enables rapid identification potential peptides from large libraries, typically approaches. The integration artificial intelligence (AI) has transformed leveraging amounts data. AlphaFold general protein prediction deep learning greatly improved predictions conformations interactions, addition estimates model accuracy at each residue guide interpretation. Peptide being further enhanced Protein Language Models (PLMs), deep-learning-derived statistical learn computer representations useful identify fundamental patterns proteins. Recent methodological developments discussed context canonical as well those modifications cyclisations. In designing therapeutics, main outstanding challenge for these methods incorporation diverse non-canonical acids

Language: Английский

Citations

0
Nanomaterials and methods for cancer therapy: 2D materials, biomolecules, and molecular dynamics simulations DOI
Welela Meka Kedir, Lunna Li, Yaw Sing Tan

et al.

Journal of Materials Chemistry B, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Nanomaterials made from 2D semiconductors and biomolecules are reviewed. Cell-nanoparticle interactions examined in recent simulations. These nanomaterials MD simulations reveal novel mechanisms enable cancer drug delivery targeting.

Language: Английский

Citations

2
Molecular mechanisms of catch bonds and their implications for platelet hemostasis DOI
Aleksey V. Belyaev,

Irina Viktorovna Fedotova

Biophysical Reviews, Journal Year: 2023, Volume and Issue: 15(5), P. 1233 - 1256

Published: Sept. 26, 2023

Language: Английский

Citations

5
Recent Advances in Antifreeze Peptide Preparation: A Review DOI Creative Commons
Bo Xia,

Juntao Wang,

Honghao Chen

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(20), P. 4913 - 4913

Published: Oct. 17, 2024

Antifreeze agents play a critical role in various fields including tissue engineering, gene therapy, therapeutic protein production, and transplantation. Commonly used antifreeze such as DMSO other organic substances are known to have cytotoxic effects. proteins sourced from cold-adapted organisms offer promising solution by inhibiting ice crystal formation; however, their effectiveness is hindered dynamic ice-shaping (DIS) effect thermal hysteresis (TH) properties. In response these limitations, peptides (AFPs) been developed alternatives proteins, providing similar properties without the associated drawbacks. This review explores methods for acquiring AFPs, with particular emphasis on chemical synthesis. It aims valuable insights practical implications drive realm of sub-zero storage.

Language: Английский

Citations

1
Computational Approaches for Antimicrobial Peptide Delivery DOI
Thuanny Borba Rios, Samilla B. Rezende, Mariana Rocha Maximiano

et al.

Bioconjugate Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 14, 2024

Peptides constitute alternative molecules for the treatment of infections caused by bacteria, viruses, fungi, and protozoa. However, their therapeutic effectiveness is often limited enzymatic degradation, chemical physical instability, toxicity toward healthy human cells. To improve pharmacokinetic (PK) pharmacodynamic (PD) profiles, novel routes administration are being explored. Among these, nanoparticles have shown promise as potential carriers peptides, although design delivery vehicles remains a slow painstaking process, heavily reliant on trial error. Recently, computational approaches been introduced to accelerate development effective drug systems peptides. Here we present an overview some these strategies discuss optimize delivery.

Language: Английский

Citations

0