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    Wavefunction inc spartan 08' program
    Spartan 08' Program, supplied by Wavefunction inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/program+spartan%E2%80%9908/spartan%E2%80%9904+program/pm38593864-372-9-12
    Average 90 stars, based on 1 article reviews
    spartan 08' program - by Bioz Stars, 2026-09
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    Article Title: Rutin stimulates sarcoplasmic reticulum Ca(2+)-ATPase activity (SERCA1) and protects SERCA1 from peroxynitrite mediated injury.
    Article Snippet: In this study we analyzed the protective action of the flavonoid rutin on peroxynitrite (ONOO) mediated impairment of sarcoplasmic reticulum Ca-ATPase (SERCA1 isoform), especially related to posttranslational and conformational changes.. Rutin concentration dependently protected ONOO induced SERCA1 activity decrease with effective concentration EC50 of 18 ± 1.5 lM.. Upon treatment with ONOO, this flavonoid also prevented SERCA1 from thiol group oxidation and significantly reduced tyrosine nitration and protein carbonyl formation.

    Article Title: Novel quercetin derivatives in treatment of peroxynitrite-oxidized SERCA1.
    Article Snippet: Sarco/endoplasmic reticulum calcium ATP-ase (SERCA) is regulated by low concentrations of peroxynitrite and inhibited by high levels, as indicated in human diseases.. We studied quercetin (Q) and its novel derivatives monochloropivaloylquercetin (MPQ) and chloronaphthoquinonequercetin (CHQ) as agents with expected preventive properties against peroxynitrite-induced SERCA impairment.. Q and MPQ protected the SERCA1 against peroxynitrite induced activity decrease, while CHQ potentiated the inhibitory effect of peroxynitrite.

    Article Title: 2-Chloro-1,4-naphthoquinone derivative of quercetin as an inhibitor of aldose reductase and anti-inflammatory agent.
    Article Snippet: The ability of flavonoids to affect multiple key pathways of glucose toxicity, as well as to attenuate inflammation has been well documented.. In this study, the inhibition of rat lens aldose reductase by 3,7-di-hydroxy-2-[4-(2-chloro-1,4-naphthoquinone-3-yloxy)-3-hydroxyphenyl]-5-hydroxy-chromen-4-one (compound 1), was studied in greater detail in comparison with the parent quercetin (compound 2).. The inhibition activity of 1, characterized by IC50 in low micromolar range, surpassed that of 2.

    Article Title: Dysfunction of SERCA pumps as novel mechanism of methylglyoxal cytotoxicity.
    Article Snippet: A novel pathway of methylglyoxal (MGX)-induced apoptosis via sarcoplasmic reticulum Ca-ATPase (SERCA) is presented.. Interaction of SERCA1 with MGX was investigated by molecular docking and experimentally in a cell-free system.. MGX concentrationand timedependently decreased SERCA1 activity.

    Article Title: Protection or cytotoxicity mediated by a novel quinonoid-polyphenol compound?
    Article Snippet: Low energy conformations (starting geometries) of the compounds studied were obtained by Monte Carlo equilibrium conformer search (MMFF94) and subsequent optimization in DFT B3LYP 6- 31G* method, all performed in the program SPARTAN’08 (Wavefunction Inc., USA) (Shao et al. 2006).

    Article Title: [5-(Benzyloxy)-1H-indol-1-yl]acetic acid, an aldose reductase inhibitor and PPARγ ligand.
    Article Snippet: Input geometries of the compounds studied were obtained by equilibrium conformer systematic search (MMFF94) performed in the program SPARTAN’08 (Wavefunction Inc., USA; Shao et al., 2006).

    Article Title: Structure optimization of tetrahydropyridoindole-based aldose reductase inhibitors improved their efficacy and selectivity.
    Article Snippet: Accepted Manuscript Structure optimization of tetrahydropyridoindole-based aldose reductase inhibitors improved their efficacy and selectivity Magdalena Majekova, Jana Ballekova, Marta Prnova, Milan Stefek PII: S0968-0896(17)31555-9 DOI: https://doi.org/10.1016/j.bmc.2017.10.005 Reference: BMC 14010 To appear in: Bioorganic & Medicinal Chemistry Received Date: 1 August 2017 Revised Date: 29 September 2017 Accepted Date: 5 October 2017 Please cite this article as: Majekova, M., Ballekova, J., Prnova, M., Stefek, M., Structure optimization of tetrahydropyridoindole-based aldose reductase inhibitors improved their efficacy and selectivity, Bioorganic & Medicinal Chemistry (2017), doi: https://doi.org/10.1016/j.bmc.2017.10.005 This is a PDF file of an unedited manuscript that has been accepted for publication.. As a service to our customers we are providing this early version of the manuscript.. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form.

    Article Title: Development of Novel Oxotriazinoindole Inhibitors of Aldose Reductase: Isosteric Sulfur/Oxygen Replacement in the Thioxotriazinoindole Cemtirestat Markedly Improved Inhibition Selectivity.
    Article Snippet: The initial structures of compounds were calculated by equilibrium conformer search procedure (MMFF94) in the program SPARTAN’08 Page 23 of 48 ACS Paragon Plus Environment Journal of Medicinal Chemistry 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 24 (Wavefunction, Inc., Irvine, CA, 2009).



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    The metformin–Zn 2+ complex computed as “in vacuo”. The structure of the Zn 2+ complex of metformin was computed with the Spartan’08 program (Wavefunction, Inc., Irvine, CA) using density functional theory at the DFT B3LYP/6-31G* level. Zn 2+ forms a 1:1 bidentate complex through the lone electron pairs of imino nitrogens at the 2 and 4 positions of biguanide. Experimental evidence indicates that the 2 and 4 nitrogen positions remain protonated as computed. The charge on the complex is 2+; however, electron density is transferred from metformin to Zn 2+ . Counterions of a biological mixture are not shown. The metformin complex leaves unoccupied ligand-binding sites of Zn 2+ exposed to interactions with additional ligands. Many metabolites and macromolecules can undergo ligand exchange with the dissociable metformin–Zn 2+ (see text). Metformin can form a mixed (heteroleptic) complex with an endogenous biomolecule coordinated around the central metal cation. Zn 2+ is shown in green, carbon: black, nitrogen: blue, hydrogen: white. The surface potential gradation in the mesh is as indicated in Fig.

    Journal: Biometals

    Article Title: Coordination chemistry suggests that independently observed benefits of metformin and Zn 2+ against COVID-19 are not independent

    doi: 10.1007/s10534-024-00590-5

    Figure Lengend Snippet: The metformin–Zn 2+ complex computed as “in vacuo”. The structure of the Zn 2+ complex of metformin was computed with the Spartan’08 program (Wavefunction, Inc., Irvine, CA) using density functional theory at the DFT B3LYP/6-31G* level. Zn 2+ forms a 1:1 bidentate complex through the lone electron pairs of imino nitrogens at the 2 and 4 positions of biguanide. Experimental evidence indicates that the 2 and 4 nitrogen positions remain protonated as computed. The charge on the complex is 2+; however, electron density is transferred from metformin to Zn 2+ . Counterions of a biological mixture are not shown. The metformin complex leaves unoccupied ligand-binding sites of Zn 2+ exposed to interactions with additional ligands. Many metabolites and macromolecules can undergo ligand exchange with the dissociable metformin–Zn 2+ (see text). Metformin can form a mixed (heteroleptic) complex with an endogenous biomolecule coordinated around the central metal cation. Zn 2+ is shown in green, carbon: black, nitrogen: blue, hydrogen: white. The surface potential gradation in the mesh is as indicated in Fig.

    Article Snippet: The structure of the Zn 2+ complex of metformin was computed with the Spartan’08 program (Wavefunction, Inc., Irvine, CA) using density functional theory at the DFT B3LYP/6-31G* level.

    Techniques: Functional Assay, Ligand Binding Assay