{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Ahmed S"],"funding":["Higher Education Commission"],"pagination":["1148"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9410489"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["12(8)"],"pubmed_abstract":["Enhancement of glycolysis and glutaminolysis are the two most common modalities associated with metabolic reprogramming in rheumatoid arthritis (RA). This enhancement is concomitant to the upregulation of hexokinase 2 (HK2) and glutaminase 1 (GLS1). Hence, the current study was undertaken to identify potential phytobiological inhibitors against HK2 and GLS1, from <i>Dracaena (Sansevieria) trifasciata</i>, an indigenous ethnomedicinal plant found in Pakistan, using computational analysis. Phytobiologics from <i>Dracaena trifasciata</i> were assessed for their ability to co-inhibit HK2 and GLS1 via molecular docking and molecular dynamics simulations. The results underscored seven phytobiologics with promising binding affinities for both HK2 and GLS1. Molecular dynamics simulations further e"],"journal":["Life (Basel, Switzerland)"],"pubmed_title":["Docking and Molecular Dynamics Study to Identify Novel Phytobiologics from <i>Dracaena trifasciata</i> against Metabolic Reprogramming in Rheumatoid Arthritis."],"pmcid":["PMC9410489"],"funding_grant_id":["5965"],"pubmed_authors":["Ahmed S","Guma M","Paracha RZ","John P","Bhatti A"],"additional_accession":[]},"is_claimable":false,"name":"Docking and Molecular Dynamics Study to Identify Novel Phytobiologics from <i>Dracaena trifasciata</i> against Metabolic Reprogramming in Rheumatoid Arthritis.","description":"Enhancement of glycolysis and glutaminolysis are the two most common modalities associated with metabolic reprogramming in rheumatoid arthritis (RA). This enhancement is concomitant to the upregulation of hexokinase 2 (HK2) and glutaminase 1 (GLS1). Hence, the current study was undertaken to identify potential phytobiological inhibitors against HK2 and GLS1, from <i>Dracaena (Sansevieria) trifasciata</i>, an indigenous ethnomedicinal plant found in Pakistan, using computational analysis. Phytobiologics from <i>Dracaena trifasciata</i> were assessed for their ability to co-inhibit HK2 and GLS1 via molecular docking and molecular dynamics simulations. The results underscored seven phytobiologics with promising binding affinities for both HK2 and GLS1. Molecular dynamics simulations further e","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Jul","modification":"2026-04-08T11:29:30.506Z","creation":"2024-11-20T00:11:29.799Z"},"accession":"S-EPMC9410489","cross_references":{"pubmed":["36013327"],"doi":["10.3390/life12081148"]}}