Computational studies on searching potential phytochemicals against DNA polymerase activity of the monkeypox virus

Vardhan, Seshu; Sahoo, Suban K.

doi:10.1016/j.jtcme.2023.04.002

Cited by 5 publications

(1 citation statement)

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“…They often inhibit the molecular interactions and functions needed by the virus to produce new copies of itself [32]. DNA polymerases have become extremely favourable targets for the development of antiviral drugs due to their relatively conserved characteristics [33].…”

Section: Introductionmentioning

confidence: 99%

Potential Inhibitors of Lumpy Skin Disease’s Viral Protein (DNA Polymerase): A Combination of Bioinformatics Approaches

Zia,

Sumon,

Ashik

et al. 2024

Animals

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Lumpy skin disease (LSD), caused by a virus within the Poxviridae family and Capripoxvirus genus, induces nodular skin lesions in cattle. This spreads through direct contact and insect vectors, significantly affecting global cattle farming. Despite the availability of vaccines, their efficacy is limited by poor prophylaxis and adverse effects. Our study aimed to identify the potential inhibitors targeting the LSDV-encoded DNA polymerase protein (gene LSDV039) for further investigation through comprehensive analysis and computational methods. Virtual screening revealed rhein and taxifolin as being potent binders among 380 phytocompounds, with respective affinities of −8.97 and −7.20 kcal/mol. Canagliflozin and tepotinib exhibited strong affinities (−9.86 and −8.86 kcal/mol) among 718 FDA-approved antiviral drugs. Simulating the molecular dynamics of canagliflozin, tepotinib, rhein, and taxifolin highlighted taxifolin’s superior stability and binding energy. Rhein displayed compactness in RMSD and RMSF, but fluctuated in Rg and SASA, while canagliflozin demonstrated stability compared to tepotinib. This study highlights the promising potential of using repurposed drugs and phytocompounds as potential LSD therapeutics. However, extensive validation through in vitro and in vivo testing and clinical trials is crucial for their practical application.

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Section: Introductionmentioning

confidence: 99%