Prodigiosin Demonstrates Promising Antiviral Activity Against Dengue Virus and Zika Virus in In‐silico Study DOI Open Access
Tanjilur Rahman,

Mohammed Sajjad Hossain Bappi,

Tanim Jabid Hossain

et al.

Analytical Science Advances, Journal Year: 2024, Volume and Issue: 5(11-12)

Published: Nov. 7, 2024

Dengue (DENV) and Zika virus (ZIKV), transmitted by Aedes mosquitoes, pose significant public health challenges. Effective treatments for these viruses remain elusive, highlighting the urgent need new efficient antiviral therapies. This study explores prodigiosin, a microbial tripyrrole pigment, as an agent against both DENV ZIKV employing advanced analytical approaches which integrate molecular docking, CASTp 3.0 validation dynamics (MD) simulations providing insights into interactions at atomic level. Prodigiosin exhibited favourable drug-likeness properties, meeting Lipinski's rule of five demonstrating optimal physicochemical pharmacokinetic characteristics according to Ghose's, Veber's, Egan's Muegge's filters, essential oral bioavailability. Absorption, Distribution, Metabolism, Excretion, Toxicity profiling indicated high intestinal absorption, minimal risk drug-drug low toxicity profile, with no AMES toxicity, hepatotoxicity, or skin sensitization. Molecular docking revealed prodigiosin's strong binding affinities NS5 methyltransferases (-7.6 kcal/mol) (-7.7 viruses, suggesting potential disruption viral replication. Notably, were comparable ribavirin-5'-triphosphate chloroquine, known inhibitors ZIKV, respectively. MD confirmed stable specific prodigiosin root-mean-square deviation values. Additional analyses, including fluctuation, radius gyration solvent-accessible surface area, compact complexes. These multi-parametric in-silico strategies provide novel perspective agent, its drug promising results suggest that could serve broad-spectrum warranting further experimental therapeutic development flaviviral infections.

Language: Английский

Prodigiosin Demonstrates Promising Antiviral Activity Against Dengue Virus and Zika Virus in In‐silico Study DOI Open Access
Tanjilur Rahman,

Mohammed Sajjad Hossain Bappi,

Tanim Jabid Hossain

et al.

Analytical Science Advances, Journal Year: 2024, Volume and Issue: 5(11-12)

Published: Nov. 7, 2024

Dengue (DENV) and Zika virus (ZIKV), transmitted by Aedes mosquitoes, pose significant public health challenges. Effective treatments for these viruses remain elusive, highlighting the urgent need new efficient antiviral therapies. This study explores prodigiosin, a microbial tripyrrole pigment, as an agent against both DENV ZIKV employing advanced analytical approaches which integrate molecular docking, CASTp 3.0 validation dynamics (MD) simulations providing insights into interactions at atomic level. Prodigiosin exhibited favourable drug-likeness properties, meeting Lipinski's rule of five demonstrating optimal physicochemical pharmacokinetic characteristics according to Ghose's, Veber's, Egan's Muegge's filters, essential oral bioavailability. Absorption, Distribution, Metabolism, Excretion, Toxicity profiling indicated high intestinal absorption, minimal risk drug-drug low toxicity profile, with no AMES toxicity, hepatotoxicity, or skin sensitization. Molecular docking revealed prodigiosin's strong binding affinities NS5 methyltransferases (-7.6 kcal/mol) (-7.7 viruses, suggesting potential disruption viral replication. Notably, were comparable ribavirin-5'-triphosphate chloroquine, known inhibitors ZIKV, respectively. MD confirmed stable specific prodigiosin root-mean-square deviation values. Additional analyses, including fluctuation, radius gyration solvent-accessible surface area, compact complexes. These multi-parametric in-silico strategies provide novel perspective agent, its drug promising results suggest that could serve broad-spectrum warranting further experimental therapeutic development flaviviral infections.

Language: Английский

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