Current Status of Epidemiology, Diagnosis, Therapeutics, and Vaccines for the Re-Emerging Human Monkeypox Virus

Journal of Microbiology and Biotechnology, Journal Year: 2023, Volume and Issue: 33(8), P. 981 - 991

Published: July 25, 2023

Language: Английский

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Rational design of alginate lyase ALYI1 for improving the antioxidant activity of the alginate oligosaccharides

Food Chemistry, Journal Year: 2025, Volume and Issue: 473, P. 143075 - 143075

Published: Jan. 25, 2025

Language: Английский

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Organotellurium (IV) Complexes as Potent Antimalarial and Antimicrobial Agents: Synthesis, Biological Evaluation, and Computational Insights

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(6)

Published: May 11, 2025

ABSTRACT Malaria is a major global health challenge. Plasmodium falciparum has developed resistance to several conventional drugs, necessitating the search for new therapeutic agents. In this study, we synthesized six novel Organotellurium (IV) complexes derived from 3‐methyl‐2‐thiophene carboxaldehyde and p ‐aminophenol Schiff base. Spectroscopic analyses, including FT‐IR, NMR, UV–Vis, FESEM, EDX, PXRD, TGA, confirmed their structural integrity stability. The biological evaluation demonstrated strong antimalarial activity, with 6b (IC₅₀ = 0.48 μg/mL) 6c 0.42 showing highest inhibition, comparable quinine 0.26 μg/mL). antimicrobial activity against Staphylococcus aureus , Escherichia coli Candida albicans exhibited minimum inhibitory concentrations (MIC) ranging 12.5 250 μg/mL, demonstrating superior efficacy. antioxidant potential was significant, 6d 67.70 ± higher radical scavenging than ascorbic acid 70.70 0.35 Molecular docking revealed binding affinities, P. (binding energy: −7.8 kcal/mol) C. (−9.2 kcal/mol). DFT calculations low HOMO‐LUMO energy gaps (6b: 3.46 eV, 6f: 3.42 eV), indicating high reactivity. dynamics simulations reinforced stability of 6f, RMSD values 1.5–1.7 Å. ADMET profiling highlighted GI absorption, non‐hepatotoxicity, excellent bioavailability 0.85, 0.82), confirming as drug candidates. These findings underscore promise agents further preclinical evaluation.

Language: Английский

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Targeting the I7L Protease: A Rational Design for Anti-Monkeypox Drugs?

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(8), P. 7119 - 7119

Published: April 12, 2023

The latest monkeypox virus outbreak in 2022 showcased the potential threat of this viral zoonosis to public health. lack specific treatments against infection and success protease inhibitors-based HIV, Hepatitis C, SARS-CoV-2, brought I7L under spotlight as a target for development compelling drugs emerging disease. In present work, structure was modeled thoroughly characterized through dedicated computational study. Furthermore, structural information gathered first part study exploited virtually screen DrugBank database, consisting approved by Food Drug Administration (FDA) clinical-stage drug candidates, search readily repurposable compounds with similar binding features TTP-6171, only non-covalent inhibitor reported literature. virtual screening resulted identification 14 inhibitors protease. Finally, based on data collected within some considerations developing allosteric modulators are reported.

Language: Английский

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Identification of novel potential inhibitors of monkeypox virus thymidine kinase using molecular docking, molecular dynamics simulation and MM/PBSA methods

Molecular Diversity, Journal Year: 2023, Volume and Issue: 28(4), P. 2513 - 2546

Published: July 18, 2023

Language: Английский

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