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

Balázs ROÓSZ; Tamás KÖRTVÉLYESI; Béla VISKOLCZ

Makale detayları

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

Yazarlar:

Balázs ROÓSZ | Tamás KÖRTVÉLYESI | Béla VISKOLCZ

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2018 Vol.42 Issue 3, pp.611-622

Belge Tipi:

Makale

Yayın Tarihi:

5/2018

Belge Dili:

Türkçe

Document ID (Org No.):

2000726078

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

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.

Makale detayları

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

Yazarlar: Balázs ROÓSZ | Tamás KÖRTVÉLYESI | Béla VISKOLCZ

Yayıncı: TUBITAK

Dergi: Turkish Journal of Chemistry 2018 Vol.42 Issue 3, pp.611-622

Belge Tipi: Makale

Yayın Tarihi: 5/2018

Belge Dili: Türkçe

Document ID (Org No.): 2000726078

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Balázs ROÓSZ | Tamás KÖRTVÉLYESI | Béla VISKOLCZ

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2018 Vol.42 Issue 3, pp.611-622

Belge Tipi:

Makale

Yayın Tarihi:

5/2018

Belge Dili:

Türkçe

Document ID (Org No.):

2000726078

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527