Novel ligands for a purine riboswitch discovered by RNA-ligand docking

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

Novel ligands for a purine riboswitch discovered by RNA-ligand docking. / Daldrop, Peter ; Reyes, Frances E; Robinson, David A; Hammond, Colin M; Lilley, David M; Batey, Robert T; Brenk, Ruth.

In: Chemistry & Biology, Vol. 18, No. 3, 25.03.2011, p. 324-35.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Daldrop, P, Reyes, FE, Robinson, DA, Hammond, CM, Lilley, DM, Batey, RT & Brenk, R 2011, 'Novel ligands for a purine riboswitch discovered by RNA-ligand docking', Chemistry & Biology, vol. 18, no. 3, pp. 324-35. https://doi.org/10.1016/j.chembiol.2010.12.020

APA

Daldrop, P., Reyes, F. E., Robinson, D. A., Hammond, C. M., Lilley, D. M., Batey, R. T., & Brenk, R. (2011). Novel ligands for a purine riboswitch discovered by RNA-ligand docking. Chemistry & Biology, 18(3), 324-35. https://doi.org/10.1016/j.chembiol.2010.12.020

Vancouver

Daldrop P, Reyes FE, Robinson DA, Hammond CM, Lilley DM, Batey RT et al. Novel ligands for a purine riboswitch discovered by RNA-ligand docking. Chemistry & Biology. 2011 Mar 25;18(3):324-35. https://doi.org/10.1016/j.chembiol.2010.12.020

Author

Daldrop, Peter ; Reyes, Frances E ; Robinson, David A ; Hammond, Colin M ; Lilley, David M ; Batey, Robert T ; Brenk, Ruth. / Novel ligands for a purine riboswitch discovered by RNA-ligand docking. In: Chemistry & Biology. 2011 ; Vol. 18, No. 3. pp. 324-35.

Bibtex

@article{4e938867961d45289da138d6b1d24742,
title = "Novel ligands for a purine riboswitch discovered by RNA-ligand docking",
abstract = "The increasing number of RNA crystal structures enables a structure-based approach to the discovery of new RNA-binding ligands. To develop the poorly explored area of RNA-ligand docking, we have conducted a virtual screening exercise for a purine riboswitch to probe the strengths and weaknesses of RNA-ligand docking. Using a standard protein-ligand docking program with only minor modifications, four new ligands with binding affinities in the micromolar range were identified, including two compounds based on molecular scaffolds not resembling known ligands. RNA-ligand docking performed comparably to protein-ligand docking indicating that this approach is a promising option to explore the wealth of RNA structures for structure-based ligand design. ",
author = "Peter Daldrop and Reyes, {Frances E} and Robinson, {David A} and Hammond, {Colin M} and Lilley, {David M} and Batey, {Robert T} and Ruth Brenk",
year = "2011",
month = mar,
day = "25",
doi = "10.1016/j.chembiol.2010.12.020",
language = "English",
volume = "18",
pages = "324--35",
journal = "Chemistry and Biology",
issn = "2451-9448",
publisher = "Elsevier",
number = "3",

}

RIS

TY - JOUR

T1 - Novel ligands for a purine riboswitch discovered by RNA-ligand docking

AU - Daldrop, Peter

AU - Reyes, Frances E

AU - Robinson, David A

AU - Hammond, Colin M

AU - Lilley, David M

AU - Batey, Robert T

AU - Brenk, Ruth

PY - 2011/3/25

Y1 - 2011/3/25

N2 - The increasing number of RNA crystal structures enables a structure-based approach to the discovery of new RNA-binding ligands. To develop the poorly explored area of RNA-ligand docking, we have conducted a virtual screening exercise for a purine riboswitch to probe the strengths and weaknesses of RNA-ligand docking. Using a standard protein-ligand docking program with only minor modifications, four new ligands with binding affinities in the micromolar range were identified, including two compounds based on molecular scaffolds not resembling known ligands. RNA-ligand docking performed comparably to protein-ligand docking indicating that this approach is a promising option to explore the wealth of RNA structures for structure-based ligand design.

AB - The increasing number of RNA crystal structures enables a structure-based approach to the discovery of new RNA-binding ligands. To develop the poorly explored area of RNA-ligand docking, we have conducted a virtual screening exercise for a purine riboswitch to probe the strengths and weaknesses of RNA-ligand docking. Using a standard protein-ligand docking program with only minor modifications, four new ligands with binding affinities in the micromolar range were identified, including two compounds based on molecular scaffolds not resembling known ligands. RNA-ligand docking performed comparably to protein-ligand docking indicating that this approach is a promising option to explore the wealth of RNA structures for structure-based ligand design.

U2 - 10.1016/j.chembiol.2010.12.020

DO - 10.1016/j.chembiol.2010.12.020

M3 - Journal article

VL - 18

SP - 324

EP - 335

JO - Chemistry and Biology

JF - Chemistry and Biology

SN - 2451-9448

IS - 3

ER -

ID: 303861853