{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["2025"],"submitter":["Imran M"],"pubmed_abstract":["The increasing burden of schistosomiasis, compounded by the restriction imposed by monotherapeutic regimens, highlights the pressing need for new molecules that target specific molecular pathways. <i>Schistosoma mansoni</i> histone deacetylase 8 (SmHDAC8), a zinc-dependent epigenetic regulator, has emerged as a nonredundant and druggable enzyme, critical for parasite survival, fertility, and chromatin homeostasis. In this study, we outline multiple-mode computational analysis involving structure-based virtual screening against a chemically diverse ligand library, frontier molecular orbital analysis through DFT, large-scale molecular dynamics (MD) simulations (500 ns), and molecular mechanics/gas-phase/Generalized Born (MM/GBSA) energy component analysis, complemented with machine learning-"],"journal":["Journal of tropical medicine"],"pagination":["1172449"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12721395"],"repository":["biostudies-literature"],"pubmed_title":["Quantum-Mechanically Refined, Dynamics-Coupled, and AI-Augmented Elucidation of Epigenetic Inhibition: An In Silico Paradigm Targeting HDAC8 of &lt;i&gt;Schistosoma mansoni&lt;/i&gt;."],"pmcid":["PMC12721395"],"pubmed_authors":["Alrehaili AA","Imran M","Mbunge E","Rehman ZU","Dzinamarira T","Alhuthali HM","Alzahrani AR","Jawaid T"],"additional_accession":[]},"is_claimable":false,"name":"Quantum-Mechanically Refined, Dynamics-Coupled, and AI-Augmented Elucidation of Epigenetic Inhibition: An In Silico Paradigm Targeting HDAC8 of &lt;i&gt;Schistosoma mansoni&lt;/i&gt;.","description":"The increasing burden of schistosomiasis, compounded by the restriction imposed by monotherapeutic regimens, highlights the pressing need for new molecules that target specific molecular pathways. <i>Schistosoma mansoni</i> histone deacetylase 8 (SmHDAC8), a zinc-dependent epigenetic regulator, has emerged as a nonredundant and druggable enzyme, critical for parasite survival, fertility, and chromatin homeostasis. In this study, we outline multiple-mode computational analysis involving structure-based virtual screening against a chemically diverse ligand library, frontier molecular orbital analysis through DFT, large-scale molecular dynamics (MD) simulations (500 ns), and molecular mechanics/gas-phase/Generalized Born (MM/GBSA) energy component analysis, complemented with machine learning-","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025","modification":"2026-06-08T05:31:43.02Z","creation":"2026-06-08T03:08:54.445Z"},"accession":"S-EPMC12721395","cross_references":{"pubmed":["41438622"],"doi":["10.1155/jotm/1172449"]}}