ArticleJournal of computer-aided molecular design2019
Assessing the performance of three resveratrol in binding with SIRT1 by molecular dynamics simulation and MM/GBSA methods: the weakest binding of resveratrol 3 to SIRT1 triggers a possibility of dissociation from its binding site.
Article in Journal of computer-aided molecular design, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed, 15 citations in OpenAlex.
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- Computational insights into the differentiated binding affinities of Myc, Max, and Omomyc dimers to the E-boxes of DNA.Journal of molecular modeling · 2022Article
- Computational Insights Into the Effects of the R190K and N121Q Mutations on the SARS-CoV-2 Spike Complex With Biliverdin.Frontiers in molecular biosciences · 2021Article
- Identification of a Novel c-Myc Inhibitor 7594-0037 by Structure-Based Virtual Screening and Investigation of Its Anti-Cancer Effect on Multiple Myeloma.Drug design, development and therapy · 2020Article
- Insights into the Interaction Mechanisms of the Proviral Integration Site of Moloney Murine Leukemia Virus (Pim) Kinases with Pan-Pim Inhibitors PIM447 and AZD1208: A Molecular Dynamics Simulation and MM/GBSA Calculation Study.International journal of molecular sciences · 2019Article
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5 authors at 1 institution in 1 country.
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Abstract
SIRT1 is an NAD+-dependent deacetylase, whose activators have potential therapeutic applications in the age-related, metabolic, neurode-generative and cardiovascular diseases. Resveratrol (RSV) has been regarded as potent SIRT1 activator in the treatment of atherosclerosis and cardiovascular diseases. Moreover, the previous crystal structure of SIRT1 complex with RSV indicated that three RSV participated in the SIRT1 activation, namely RSV1 and RSV2 strengthened the interaction of SIRT1 to its substrate peptide and promoted the stimulation of SIRT1 activity, while RSV3 exhibited an auxiliary function. Whereas the molecular mechanism of the insignificant role of RSV3 has not been reported. Moreover, the dynamics properties of three RSV in the binding site of SIRT1 are still unknown. In this study, to evaluate the role of RSV3 systematically, five SIRT1_RSV system (SIRT1_RSV
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