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Journal: Molecules
Article Title: Virtual Screening in the Identification of Sirtuins’ Activity Modulators
doi: 10.3390/molecules27175641
Figure Lengend Snippet: Crystal structures of the 7 human sirtuins . The PDB identifiers for SIRT-1, SIRT-2, SIRT-3, SIRT-5, and SIRT-6 are 4KXQ, 4Y6O, 4BN4, 6LJK, and 6HOY, respectively. SIRT-4 and SIRT-7 do not exist in a crystal structure; thus, the AlphaFold-software-predicted structures are shown with the identifiers AF-A0A347ZJG7-F1 and AF-Q9NRC8-F1, respectively.
Article Snippet: 2020 , [ ] , Discovery of
Techniques: Software
Journal: Molecules
Article Title: Virtual Screening in the Identification of Sirtuins’ Activity Modulators
doi: 10.3390/molecules27175641
Figure Lengend Snippet: Perspective of the computational studies leading to the identification of selective and/or pan-Sirtuins modulators (shown in green). The chemical structure and the explored biological activity of the discovered hit compounds are reported. The applied virtual screening (VS) strategy is specified as structure-based (SBVS) or ligand-based (LBVS) methodology. The results are listed based on the sirtuin type (alternatively in gray and cyan), according to SBVS followed by LBVS and combined SB-LB approaches, as chronological order. Data about parasitic sirtuins (depicted in coral) are also detailed, referring to the Leishmania (Lm-Sirt), Trypanosoma cruzi (Tc-Sirt) and Schistosoma mansoni (Sm-Sirt) sirtuins.
Article Snippet: 2020 , [ ] , Discovery of
Techniques: Activity Assay, Biomarker Discovery, Software, Inhibition, In Silico, Functional Assay, In Vitro, Sequencing, Generated, Histone Deacetylase Assay, Binding Assay, Analogues, Drug discovery, Purification, Modification, Activation Assay, Derivative Assay