Plants, Journal Year: 2024, Volume and Issue: 13(4), P. 523 - 523
Published: Feb. 15, 2024
Inflammation is the immune system’s first biological response to infection, injury, or irritation. Evidence suggests that anti-inflammatory effect mediated by regulation of various inflammatory cytokines, such as nitric oxide, interleukins, tumor necrosis factor alpha-α, interferon gamma-γ, well non-cytokine mediator, prostaglandin E2. Currently, mechanism action and clinical usefulness phytochemicals known; their on activity free radicals, oxidative stress. The latter are great relevance in development diseases, evidence collected demonstrates beneficial effects maintaining health. Epidemiological indicates regular consumption fruits vegetables related a low risk developing cancer other chronic diseases.
Language: Английский
Citations
26Immunoinformatic strategy for developing multi-epitope subunit vaccine against Helicobacter pylori
PLoS ONE, Journal Year: 2025, Volume and Issue: 20(2), P. e0318750 - e0318750
Published: Feb. 7, 2025
Helicobacter pylori is a gram-negative bacterium that persistently infects the human stomach, leading to peptic ulcers, gastritis, and an increased risk of gastric cancer. The extremophilic characteristics this make it resistant current drug treatments, there are no licensed vaccines available against H. pylori. Computational approaches offer viable alternative for designing antigenic, stable, safe control infections caused by pathogen. In study, we employed immunoinformatic strategy design set candidate multi-epitope subunit combining most potent B T cell epitopes from three targeted antigenic proteins (BabA, CagA, VacA). Out 12 hypothetical generated, two (HP_VaX_V1 HP_VaX_V2) were found be strongly immunogenic, non-allergenic, structurally stable. proposed vaccine candidates evaluated based on population coverage, molecular docking, immune simulations, codon adaptation, secondary mRNA structure, in silico cloning. exhibited scores 1.19 1.01, with 93.5% 90.4% rama-favored regions, respectively. HP_VaX_V1 HP_VaX_V2 strongest binding affinity towards TLR-7 TLR-8, as determined docking simulations (ΔG = -20.3 -20.9, respectively). Afterward, multi-scale normal mode analysis simulation revealed structural flexibility stability candidates. Additionally, showed elevated levels cell-mediated immunity, while repeated exposure indicated rapid antigen clearance. Finally, cloning was performed using expression vector pET28a (+) optimized restriction sites develop large-scale production chosen constructs. These analyses suggest may elicit responses pylori, but laboratory validation needed verify their safety immunogenicity.
Language: Английский
Citations
3Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions
PLoS ONE, Journal Year: 2024, Volume and Issue: 19(6), P. e0302390 - e0302390
Published: June 26, 2024
Schistosomiasis is a neglected tropical disease which imposes considerable and enduring impact on affected regions, leading to persistent morbidity, hindering child development, diminishing productivity, imposing economic burdens. Due the emergence of drug resistance limited management options, there need develop additional effective inhibitors for schistosomiasis. In view this, quantitative structure-activity relationship studies, molecular docking, dynamics simulations, drug-likeness pharmacokinetics predictions were applied 39 Schistosoma mansoni Thioredoxin Glutathione Reductase (SmTGR) inhibitors. The chosen QSAR model demonstrated robust statistical parameters, including an R 2 0.798, adj 0.767, Q cv 0.681, LOF 0.930, test 0.776, cR p 0.746, confirming its reliability. most active derivative (compound 40 ) was identified as lead candidate development new potential non-covalent through ligand-based design. Subsequently, 12 novel compounds ( 40a-40l designed with enhanced anti-schistosomiasis activity binding affinity. Molecular docking studies revealed strong stable interactions, hydrogen bonding, between target receptor. simulations over 100 nanoseconds MM-PBSA free energy (ΔG bind calculations validated stability two best-designed molecules. Furthermore, prediction analyses affirmed these compounds, suggesting their promise innovative agents treatment
Language: Английский
Citations
12Exploring KRas Protein Dynamics: An Integrated Molecular Dynamics Analysis of KRas Wild and Mutant Variants
ACS Omega, Journal Year: 2024, Volume and Issue: 9(28), P. 30665 - 30674
Published: July 1, 2024
This study employs a comprehensive approach combining protein retrieval, sequence alignment, and molecular dynamics simulations to investigate the structural stability of wild-type KRas its mutated variants (G12C, G12D, G12V, G13D). The selected structures were retrieved from Protein Data Bank (PDB) prepared by using visual (VMD) software. Sequence alignment Clustal Omega provided detailed comparison amino acid sequences, focusing on key mutation sites. Molecular simulations, performed with Gromacs, revealed distinct conformational changes patterns in proteins over 100 ns. Clustering analysis identified higher second α-helix variants. root-mean-square deviation (RMSD) distribution showed variant-specific dynamics, G12V G12D exhibiting slightly average RMSD values. Furthermore, clustering analyses specific residues (12, 13, 51, 118) highlighted their roles maintaining overall influencing dynamics. results indicate that mutations at positions 12 13 disrupt normal cycling between wild variants, leading persistent activation KRas. Additionally, principal component (PCA) elucidated unique Free energy landscape (FEL) alterations thermodynamic compared type. Overall, this provides understanding associated oncogenic KRas, offering insights crucial for targeted therapeutic strategies KRas-driven cancers.
Language: Английский
Citations
7Phyto-pharmacological and computational profiling of Bombax ceiba Linn. Leaves revealed pharmacological properties against oxidation, hyperglycemia, pain, and diarrhea
Heliyon, Journal Year: 2024, Volume and Issue: 10(15), P. e35422 - e35422
Published: July 30, 2024
The present study aimed to conduct phytochemical and pharmacological profiling of methanolic crude extract leaves
Language: Английский
Citations
6Designing a multi-epitope vaccine candidate against human rhinovirus C utilizing immunoinformatics approach
Frontiers in Immunology, Journal Year: 2025, Volume and Issue: 15
Published: Jan. 7, 2025
Human rhinovirus C (HRV-C) is a significant contributor to respiratory tract infections in children and implicated asthma exacerbations across all age groups. Despite its impact, there currently no licensed vaccine available for HRV-C. Here, we present novel approach address this gap by employing immunoinformatics techniques the design of multi-epitope-based against The sequences chosen structural proteins VP1 VP2, along with non-structural protein 2C HRV-C, were downloaded FASTA format from NCBI server further analysis. Through an exhaustive analysis HRV-C genomic sequences, identified highly conserved immunogenic regions capable eliciting protective immune response. Leveraging advanced tools, predicted epitopes B-cells, Cytotoxic T lymphocytes, Helper ensuring broad coverage different strains. candidate was constructed integrating selected antigens adjuvants, optimal linkers. Three constructs developed, V2 being most promising, consisting 480 amino acids residues. exhibited strong antigenicity, non-allergenicity, solubility, solubility score greater than 0.550, demonstrated excellent stability, 91.9% residues favorable Ramachandran plot. Molecular dynamics simulation studies revealed stable Vaccine-TLR8 complex, binding energy -296.15 consistent RMSD values. Furthermore, silico cloning sequence optimization ensured efficient expression E. coli, Codon Adaptation Index 0.99 GC content 54.58%. minimum free RNA secondary structure -494.90 kcal/mol. While our findings suggest potential effectiveness designed vitro vivo investigations are warranted validate safety efficacy.
Language: Английский
Citations
0Nanoparticle troopers: Infiltrating cancer cells for targeted therapies
Nano-Structures & Nano-Objects, Journal Year: 2025, Volume and Issue: 41, P. 101453 - 101453
Published: Feb. 1, 2025
Language: Английский
Citations
0Effects of Yucca Genus Plants on Enteropathogenic Bacteria and Parasites
Revista Brasileira de Farmacognosia, Journal Year: 2025, Volume and Issue: unknown
Published: March 20, 2025
Language: Английский
Citations
0The Role of Probiotics in the Eradication of Helicobacter pylori and Overall Impact on Management of Peptic Ulcer: A Study Involving Patients Undergoing Triple Therapy in Bangladesh
Cureus, Journal Year: 2024, Volume and Issue: unknown
Published: March 16, 2024
Background Helicobacter pylori infection has been identified to cause constantly recurring inflammation, leading gastrointestinal tract disorders, including carcinoma. The standard triple therapy (STT), used eradicate H. pylori, includes two antimicrobials and a proton pump inhibitor for weeks. Other drug regimens have also developed since exhibits antimicrobial resistance. These regimens, probiotics, shown lower adverse reactions (ADR), improve adherence, exert bacteriostatic effect, reduce inflammation. Objective This study intended explore probiotic intervention improving eradication rates mitigating effects while administrating STT. Methods prospective was conducted from May December, 2021, in the Department of Gastroenterology Ship International Hospital, Dhaka, Bangladesh, observe probiotics inclusion along with STT on eradication. A total 100 patients aged ≥18 years who tested positive were included. experimental group (n=50) given control only without 14 days. Necessary follow-up done six weeks after treatment. An independent sample t-test, chi-square test, multiple regression analysis statistical analysis. Result odds getting rapid urease test (RUT) negative results 2.06 times higher (95%CI= 0.95, 3.22, p=0.054) group. ADRs crucially towering (p=0.045) compared had risk having by 0.54 (95%CI=0.19, 0.84, p=0.032) than Conclusion Using together may ADR treatment adherence. It help terminate more effectively. More research is required as very contagious can ultimately life-threatening gastric cancer.
Language: Английский
Citations
3Development of newer generation Vascular endothelial growth factor Receptor-2 Inhibitors: Pharmacophore based design, virtual Screening, molecular Docking, molecular dynamic Simulation, and DFT analyses
Journal of King Saud University - Science, Journal Year: 2024, Volume and Issue: 36(8), P. 103285 - 103285
Published: June 5, 2024
Vascular Endothelial Growth Factor (VEGF) has a greater impact on carcinogenesis, and it is the most significant receptor in mediating mutagenesis permeability of endothelial cells. Here, we report identification potential VEGFR-2 inhibitors as new putative anti-cancer agents. In this regard, pharmacophore model was generated, considering established potent VEGFR2 inhibitors. This further applied for virtual screening ZINC database feature-based design another eight molecules (B1–B8). Examining these using sequential computational approaches including molecular docking, dynamic simulation, DFT analysis leads to compounds B3, B5, B7 that showed better binding affinity, stability, interaction mechanisms concerning reference control, Sorafenib. Further, Lipinski rule filters ADMET support selected drug candidates subjected experimental validation.
Language: Английский
Citations
3