{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Sahu RK"],"funding":["Indian Council of Medical Research","Department of Science and Technology, Ministry of Science and Technology, India"],"pagination":["11493-11504"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9006347"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["12(18)"],"pubmed_abstract":["Resveratrol enhances the BRCA1 gene expression and the MBD family of proteins bind to the promoter region of the BRCA1 gene. However, the molecular interaction is not yet reported. Here we have analyzed the binding affinity of resveratrol with MBD proteins. Our results suggest that resveratrol binds to the MBD proteins with higher binding affinity toward MeCP2 protein (Δ<i>G</i> = -6.5) by sharing four hydrogen bonds as predicted by molecular docking studies. Further, the molecular dynamics simulations outcomes showed that the backbones of all three protein-ligand complexes are stabilized after the period of 75 ns, constantly fluctuating around the deviations of 0.4 Å, 0.5 Å and 0.7 Å for MBD1, MBD2 and MeCP2, respectively. The inter-molecular hydrogen bonding trajectory analysis for prote"],"journal":["RSC advances"],"pubmed_title":["<i>In silico</i> prediction and interaction of resveratrol on methyl-CpG binding proteins by molecular docking and MD simulations study."],"pmcid":["PMC9006347"],"funding_grant_id":["SB/EMEQ-252/2014","2017-0871/CMB-BMS"],"pubmed_authors":["Sahu RK","Verma VV","Chandra Das B","Tandon S","Kumar A","Hedau ST"],"additional_accession":[]},"is_claimable":false,"name":"<i>In silico</i> prediction and interaction of resveratrol on methyl-CpG binding proteins by molecular docking and MD simulations study.","description":"Resveratrol enhances the BRCA1 gene expression and the MBD family of proteins bind to the promoter region of the BRCA1 gene. However, the molecular interaction is not yet reported. Here we have analyzed the binding affinity of resveratrol with MBD proteins. Our results suggest that resveratrol binds to the MBD proteins with higher binding affinity toward MeCP2 protein (Δ<i>G</i> = -6.5) by sharing four hydrogen bonds as predicted by molecular docking studies. Further, the molecular dynamics simulations outcomes showed that the backbones of all three protein-ligand complexes are stabilized after the period of 75 ns, constantly fluctuating around the deviations of 0.4 Å, 0.5 Å and 0.7 Å for MBD1, MBD2 and MeCP2, respectively. The inter-molecular hydrogen bonding trajectory analysis for prote","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Apr","modification":"2026-05-31T18:48:54.599Z","creation":"2024-10-18T05:44:39.372Z"},"accession":"S-EPMC9006347","cross_references":{"pubmed":["35425086"],"doi":["10.1039/d2ra00432a"]}}