ArticleScientific reports2021
Drug repurposing for ligand-induced rearrangement of Sirt2 active site-based inhibitors via molecular modeling and quantum mechanics calculations.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 38 papers.
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Who cites it
38 citing papers in PubMed, 97 citations in OpenAlex.
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- Devising a Zfu2p targeted antifungal strategy that may preserve commensalism while suppressing Candida albicans virulence during vulvovaginal candidiasis.Scientific reports · 2026Article
- Suppressing viral assembly in human metapneumovirus by targeting fusion protein with natural compounds: a structural dynamics and energetics study.Journal of molecular modeling · 2026Article
- Current Computational Approaches for the Discovery of Novel Anticancer Agents Targeting VEGFR and SIRT Signaling Pathways.Pharmaceutics · 2026Review
- From in-silico QSAR modeling to in-vitro MTT assay: experimental validation of novel uPAR leads for triple-negative breast cancer (TNBC) and skin cancer.Scientific reports · 2026Article
- Steroidal Alkaloids fromACS omega · 2025Article
- Organotellurium(IV) complexes disrupt microbes via quantum insights into antioxidant and antimicrobial activity.Future medicinal chemistry · 2025Article
- Sustainable synthesis of Schiff base derivativesRSC advances · 2025Article
- Tri-metallic (Au-Pt-Ag) nanofluids: unveiling synergistic anti-malarial, cytotoxic, and antioxidant potentials through experimental and computational approaches.RSC advances · 2025Article
- Synergistic anti-inflammatory and anti-tb effects of Au-Pt-Cu nanofluids: experimental and computational insights.Future medicinal chemistry · 2025Article
- Synthesis, characterization, and bioactivity of Cu(II), Fe(II), Co(II), Ni(II), and Mn(II) complexes with benzilmonoximethiocarbohydrazide-O-methoxybenzaldehyde: experimental and computational insights.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2025Article
- Bioactive fungal metabolites as SIRT2 antagonists: A computational quest for cancer treatment.PloS one · 2025Article
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- Experimental and computational evaluation of anti-malarial and antioxidant potential of transition metal (II) complexes with tridentate schiff base derived from pyrrolopyrimidine.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2024Article
- ADME profiling, molecular docking, DFT, and MEP analysis reveal cissamaline, cissamanine, and cissamdine fromRSC advances · 2024Article
- Exploring the antimalarial and antioxidant efficacy of transition metal(II) chelates of thiosemicarbazone ligands: spectral investigations, molecular docking, DFT, MESP and ADMET.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2024Article
- Exploration of newly synthesized transition metal(II) complexes for infectious diseases.Future medicinal chemistry · 2024Article
- Prognostic role of TEAD4 in TNBC: in-silico inhibition of the TEAD4-YAP interaction by flufenamic acid analogs.In silico pharmacology · 2024Article
- Article
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Authors and funding
6 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Sirtuin 2 (Sirt2) nicotinamide adenine dinucleotide-dependent deacetylase enzyme has been reported to alter diverse biological functions in the cells and onset of diseases, including cancer, aging, and neurodegenerative diseases, which implicate the regulation of Sirt2 function as a potential drug target. Available Sirt2 inhibitors or modulators exhibit insufficient specificity and potency, and even partially contradictory Sirt2 effects were described for the available inhibitors. Herein, we applied computational screening and evaluation of FDA-approved drugs for highly selective modulation of Sirt2 activity via a unique inhibitory mechanism as reported earlier for SirReal2 inhibitor. Application of stringent molecular docking results in the identification of 48 FDA-approved drugs as selective putative inhibitors of Sirt2, but only top 10 drugs with docking scores > - 11 kcal/mol were considered in reference to SirReal2 inhibitor for computational analysis. The molecular dynamics simulations and post-simulation analysis of Sirt2-drug complexes revealed substantial stability for Fluphenazine and Nintedanib with Sirt2. Additionally, developed 3D-QSAR-models also support the inhibitory potential of drugs, which exclusively revealed highest activities for Nintedanib (pIC50 ≥ 5.90 µM). Conclusively, screened FDA-approved drugs were advocated as promising agents for Sirt2 inhibition and required in vitro investigation for Sirt2 targeted drug development.
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