Characterization and Classification In Silico of Peptides with Dual Activity (Antimicrobial and Wound Healing).

The growing challenge of chronic wounds and antibiotic resistance has spotlighted the potential of dual-function peptides (antimicrobial and wound healing) as novel therapeutic strategies. The investigation aimed to characterize and correlate in silico the physicochemical attributes of these peptides with their biological activity. We sourced a dataset of 207 such peptides from various peptide databases, followed by a detailed analysis of their physicochemical properties using bioinformatic tools. Utilizing statistical tools like clustering, correlation, and principal component analysis (PCA), patterns and relationships were discerned among these properties. Furthermore, we analyzed the peptides' functional domains for insights into their potential mechanisms of action. Our findings spotlight peptides in Cluster 2 as efficacious in wound healing, whereas Cluster 1 peptides exhibited pronounced antimicrobial potential. In our study, we identified specific amino acid patterns and peptide families associated with their biological activities, such as the cecropin antimicrobial domain. Additionally, we found the presence of polar amino acids like arginine, cysteine, and lysine, as well as apolar amino acids like glycine, isoleucine, and leucine. These characteristics are crucial for interactions with bacterial membranes and receptors involved in migration, proliferation, angiogenesis, and immunomodulation. While this study provides a groundwork for therapeutic development, translating these findings into practical applications necessitates additional experimental and clinical research.

Biopolymers as a Potential Alternative for the Retention of Pollutants from Vinasse: An In Silico Approach.

Vinasse, a waste from the bioethanol industry, presents a crucial environmental challenge due to its high organic matter content, which is difficult to biodegrade. Currently, no sustainable alternatives are available for treating the amount of vinasse generated. Conversely, biopolymers such as cellulose, carboxymethylcellulose, and chitosan are emerging as an interesting alternative for vinasse control due to their flocculating capacity against several organic compounds. This study seeks to determine the thermodynamic behavior of in silico interactions among three biopolymers (cellulose, carboxymethylcellulose, and chitosan) regarding 15 organic compounds found in vinasse. For this, the Particle Mesh Ewald (PME) method was used in association with the Verlet cutoff scheme, wherein the Gibbs free energy (ΔG) was calculated over a 50 ns simulation period. The findings revealed that cellulose showed a strong affinity for flavonoids like cyanidin, with a maximum free energy of -84 kJ/mol and a minimum of -55 kJ/mol observed with phenolic acids and other flavonoids. In contrast, chitosan displayed the highest interactions with phenolic acids, such as gallic acid, reaching -590 kJ/mol. However, with 3-methoxy-4-hydroxyphenyl glycol (MHPG), it reached an energy of -70 kJ/mol. The interaction energy for flavonoid ranged from -105 to -96 kJ/mol. Finally, carboxymethylcellulose (CMC) demonstrated an interaction energy with isoquercetin of -238 kJ/mol, while interactions with other flavonoids were almost negligible. Alternatively, CMC exhibited an interaction energy of -124 kJ/mol with MHPG, while it was less favorable with other phenolic acids with minimal interactions. These results suggest that there are favorable interactions for the interfacial sorption of vinasse contaminants onto biopolymers, indicating their potential for use in the removal of contaminants from the effluents of the bioethanol industry.