Identification of potential inhibitors of dengue virus ns5 methyltransferase and polymerase domains through virtual screening and molecular dynamics studies
Molecular dynamics simulations showed that the S-adenosylmethionine (SAM)-binding site ligand formed a more stable complex with lower root-mean-square deviation (RMSD) and reduced flexibility, indicating a promising lead candidate for further optimization and experimental validation against dengue virus NS5.
A similarity-guided virtual screening approach to the Maybridge compound library is employed by combining molecular docking and molecular dynamics simulations with binding free energy calculations to identify and prioritize candidate allosteric site inhibitors for DENV-3 RdRp.
Proanthocyanidin is identified as a promising RdRp-targeting antiviral candidate and the value of integrating computational and experimental approaches for dengue drug discovery is demonstrated, demonstrating the value of integrating computational and experimental approaches for dengue drug discovery.
Hrithika Panday, Babita Bohra, R. Shukla et al.· Folia Microbiologica (Prague...· 0 citations
An integrated computational workflow was applied to identify potential inhibitors of dengue virus RNA-dependent RNA polymerase (RdRp) after screening of approximately 9,900 bioactive compounds through structure-based virtual screening and molecular docking, supporting these compounds as promising RdRp inhibitors.
T. M. Aljarba, A. Alam, Gopal Prasad Agrawal et al.· Molecular Simulation· 0 citations
A protein-protein interaction network from the genes associated with the dengue infection was constructed and proteins were ranked by the topological centrality to identify hub regulators and validated POLR2A and ELOC as hub genes in the transcriptional regulation network associated with dengue.
S. M. Zaidh, M. H. Mohamed Asrarullah, Kathiravan Muthukumaradoss et al.· Journal of Pharmaceutical In...· 0 citations
The integration of molecular modeling and in silico screening successfully identified six potent candidate inhibitors of the HCV NS5B polymerase with favorable pharmacokinetic profiles, which represent high-affinity candidates for future therapeutic development.
Bertrand-Ulrich Yavo, A. Esmel, Kouakou Jean-Louis Kouakou et al.· Universal Journal of Pharmac...· 0 citations
A fragment-based drug discovery strategy combined with crystallographic screening and structural similarities among the fragments provide a robust structural framework for the rational design of PLpro inhibitors and support the development of novel antiviral therapeutics.
Tingting Wu, Zheng Zhou, Xingyu Li et al.· Journal of Biological Chemis...· 0 citations
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