Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study

Öz A binding stability order predicting, molecular docking based fast technique was developed for host--guest complexes. Molecular descriptors were applied to ligand molecules to make the binding energy based docking scoring functions more efficient and reach the $\pm $0.50 log K unit theoretical precision for predictions. The goal of this work was to model complexes of cucurbit[7]uril (CB7) as a host molecule with different local anesthetics and choline and phosphonium choline molecules. The guest molecules were docked into the cavity of CB7. The binding free energy maps were correlated by Contact, Grid-Based, Hawkins GB/SA, and AMBER docking scores obtained from UCSF DOCK software. The guest molecules were clustered by the scores. Linear correlations on the ln K - docking score plots were characterized on the learning set and log K was reproduced on the test set within an accuracy of $\pm $0.92 log K units.

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Bibtex @ { tbtkchem572680, journal = {Turkish Journal of Chemistry}, issn = {1300-0527}, eissn = {1303-6130}, address = {}, publisher = {TÜBİTAK}, year = {2018}, volume = {42}, pages = {611 - 622}, doi = {}, title = {Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study}, key = {cite}, author = {Roósz, Balázs and Körtvélyesı, Tamás and Vıskolcz, Béla} }
APA Roósz, B , Körtvélyesı, T , Vıskolcz, B . (2018). Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study . Turkish Journal of Chemistry , 42 (3) , 611-622 .
MLA Roósz, B , Körtvélyesı, T , Vıskolcz, B . "Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study" . Turkish Journal of Chemistry 42 (2018 ): 611-622 <
Chicago Roósz, B , Körtvélyesı, T , Vıskolcz, B . "Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study". Turkish Journal of Chemistry 42 (2018 ): 611-622
RIS TY - JOUR T1 - Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study AU - Balázs Roósz , Tamás Körtvélyesı , Béla Vıskolcz Y1 - 2018 PY - 2018 N1 - DO - T2 - Turkish Journal of Chemistry JF - Journal JO - JOR SP - 611 EP - 622 VL - 42 IS - 3 SN - 1300-0527-1303-6130 M3 - UR - Y2 - 2021 ER -
EndNote %0 Turkish Journal of Chemistry Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study %A Balázs Roósz , Tamás Körtvélyesı , Béla Vıskolcz %T Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study %D 2018 %J Turkish Journal of Chemistry %P 1300-0527-1303-6130 %V 42 %N 3 %R %U
ISNAD Roósz, Balázs , Körtvélyesı, Tamás , Vıskolcz, Béla . "Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study". Turkish Journal of Chemistry 42 / 3 (Haziran 2018): 611-622 .
AMA Roósz B , Körtvélyesı T , Vıskolcz B . Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study. Turk J Chem. 2018; 42(3): 611-622.
Vancouver Roósz B , Körtvélyesı T , Vıskolcz B . Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study. Turkish Journal of Chemistry. 2018; 42(3): 611-622.
IEEE B. Roósz , T. Körtvélyesı ve B. Vıskolcz , "Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: a theoretical study", Turkish Journal of Chemistry, c. 42, sayı. 3, ss. 611-622, Haz. 2018
Turkish Journal of Chemistry
  • ISSN: 1300-0527
  • Yayın Aralığı: Yılda 6 Sayı
  • Yayıncı: TÜBİTAK

37.5b15.9b

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