State University of Ceará

This scoping review highlights the advancements in the computational discovery of peptide candidates and the modeling of host–pathogen protein interactions, spanning from the discovery of physiological AMPs to rational design mediated by computational tools, which have become a pivotal asset in addressing major shrimp farming pathogens such as WSSV and virulent Vibrio spp. strains. In this context, biocomputational studies hold strategic potential for mitigating sanitary crises in modern aquaculture. By analyzing 23 articles (2015–2026), a transition from traditional biochemical isolation to in silico prospecting was identified. The results also reveal a marked concentration of this output in Asia (22/23; 95.7% of the corpus), led by India and China (7/23; 30.4% each). Methodological convergence toward protein-protein docking (HADDOCK/ClusPro) combined with Molecular Dynamics simulations (GROMACS) was also observed. Notably, envelope proteins (VP28, VP26, and VP39) prevail as antiviral targets, while membrane lysis and the blockade of PirA/PirB toxins dominate antibacterial strategies. A consistent gap was identified: none of the 23 included studies reported electronic reactivity (DFT), QSAR-based toxicity prediction or ecotoxicological analyses, so that the chemical stability of these candidates in aquatic environments and their effects on the associated microbiota were not assessed in this literature. We conclude that the future of the field depends on the integration of drug delivery systems (e.g., chitosan), thermodynamic rigor via MM-PBSA, and the expansion of methods that ensure environmental biosafety and translational viability, aiming to consolidate these compounds as viable pharmacological agents.

The present study investigated the effects of hesperidin supplementation on follicular survival, activation, and growth, as well as on antioxidant capacity, hydrogen peroxide production, intracellular thiol levels, and HSP70 expression during the in vitro culture of caprine ovarian cortical tissue. Ovarian tissue fragments were either immediately fixed (uncultured control) or cultured for 1 or 7 days in alpha-MEM+ alone (cultured control), alpha-MEM + supplemented with 50 mu g/mL ascorbic acid (positive antioxidant control), or alpha-MEM + containing hesperidin at 12.5, 25, 50, or 100 mu mol/L. Hesperidin exerted concentration-dependent effects, with the most favorable responses observed at 100 mu mol/L. Specifically, hesperidin at 25, 50, and 100 mu mol/L maintained follicular survival after 1 and 7 days compared with the uncultured control (P < 0.05), whereas 100 mu mol/L also increased follicular survival relative to the cultured control after 7 days (P < 0.05). In addition, hesperidin at 50 and 100 mu mol/L promoted greater follicular and oocyte growth than both the uncultured and cultured controls (P < 0.05). The highest concentration of hesperidin also increased the antioxidant capacity of the culture medium, elevated intracellular thiol levels, and enhanced HSP70 immunostaining compared with the cultured control (P < 0.05), indicating improved cellular protection against oxidative stress. Overall, these results suggest that hesperidin promotes the maintenance of redox homeostasis and activates cytoprotective mechanisms during the growth of follicles and oocytes. Therefore, hesperidin emerges as a promising strategy for optimizing culture systems in goats.

Hydrochars were synthesized from cellulose and nanocellulose, and their structural, chemical, textural, and morphological evolutions were systematically investigated. Unlike most recent studies focused on a single cellulose-based precursor, isolated HTC parameter, catalytic/additive-assisted route, or specific application, this work provides a comparative multi-variable evaluation of alpha-cellulose- and nanocellulose-derived hydrochars. For alpha-cellulose-derived hydrochars (HC), the effects of temperature, residence time, precursor loading, and agitation speed were examined, whereas for nanocellulose-derived hydrochars (HN), the influence of temperature and initial pH was evaluated. The resulting materials were characterized by elemental analysis, FTIR spectroscopy, Xray diffraction, thermogravimetric analysis, scanning electron microscopy, N2 adsorption-desorption measurements, while multivariate statistical tools were used to correlate processing conditions with compositional, structural, and fuel-related properties. HC showed progressive carbonization with increasing HTC severity, as indicated by decreasing the H/C and O/C atomic ratios, higher carbon content, and improved higher heating value (HHV). FTIR spectra indicated the formation of oxygenated functional groups and aromatic domains, while XRD patterns showed broad amorphous halos typical of non-graphitizing carbon. SEM images revealed irregular carbonaceous matrices containing micrometer-sized spherical particles. For HN, the influence of temperature (200-260 degrees C) and initial pH (3.3 and 12) was examined. The CHN elemental analysis showed that the acidic initial reaction medium favored dehydration, deoxygenation, and carbon enrichment, whereas the initially alkaline condition delayed carbonization. Overall, this systematic comparison demonstrates how precursor type and HTC processing variables modulate hydrochar yield, composition, structure, morphology, and fuel-related properties, providing a clearer basis for the rational design of cellulose- and nanocellulose-derived hydrochars.

This study presents a theoretical investigation of bidentate chelators for Pb2⁺ removal from aqueous systems using molecular dynamics simulations. Specifically, β-diketone- and dithiooxamide-based ligands, including a nanostructured derivative (LIG2), were evaluated to assess their coordination behavior, stability, and binding affinity toward lead ions. Simulations were conducted for 100 ns to ensure adequate conformational sampling, and key thermodynamic and structural parameters were analyzed, including potential energy, system density, and coordination stability. The results indicate that all ligands exhibit significant interaction with Pb2⁺ ions; however, differences in coordination persistence and structural stability were observed. The dithiooxamide-based systems, particularly the nanostructured ligand, demonstrated enhanced sequestration capacity, attributed to multiple active sites and a favorable coordination geometry. Despite relatively high RMSD values, the complexes remained stable throughout the simulation, with persistent metal–ligand interactions supporting effective chelation. Overall, this work establishes a predictive computational framework for screening chelating agents and highlights dithiooxamide-based ligands as promising candidates for Pb2⁺ removal. These findings provide a rational basis for future experimental validation and the development of efficient materials for wastewater remediation under realistic conditions.

Monoamine oxidase B (MAO-B) and the 5-HT₂C receptor are important targets in the treatment of neurological disorders, motivating the search for dual-target ligands with multimodal activity. In this study, a series of hydroxylated coumarin-benzamide derivatives (CmBH1–CmBH10) was investigated to evaluate their electronic properties and pharmacological potential. Density Functional Theory (DFT) calculations were employed to assess molecular stability and reactivity, while molecular electrostatic potential maps were used to identify key interaction sites. In addition, molecular docking and quantitative estimate of drug-likeness (QED) analyses were performed to explore binding affinity and drug-like properties. The HOMO–LUMO energy gaps ranged from 4.3 to 4.6 eV, indicating overall stability, with CmBH2 and CmBH9 showing greater electronic softness and potential reactivity. Electrostatic potential maps revealed nucleophilic regions at the coumarin and amide carbonyl groups, and σ-hole regions in chlorinated derivatives, suggesting possible halogen bonding. Docking results indicated preferential binding to MAO-B over 5-HT₂C, with CmBH9 exhibiting the most favorable interaction profile and evidence of π–π stacking potential. Overall, CmBH9 emerged as a promising lead compound, combining favorable electronic properties, binding affinity, and drug-likeness, supporting its potential as a dual-target ligand and warranting further experimental validation.