Abstract
Nuclear magnetic resonance (NMR) spectroscopy and molecular docking are regularly being employed as helpful tools of drug discovery research. Molecular docking is an extremely rapid method to evaluate possible binders from a large chemical library in a fast and cheap manner. NMR techniques can directly detect a protein-ligand interaction, can determine the corresponding association constant, and can consistently identify the ligand binding cavity. Consequently, molecular docking and NMR techniques are naturally complementary techniques where the combination of the two has the potential to improve the overall efficiency of drug discovery process. In this review, we would like to summarize the state of the art of docking methods which have been recently bridged to NMR experiments to identify novel and effective therapeutic drug candidates.
PMID: 27490497 [PubMed - as supplied by publisher]
[NMR paper] Synthesis, spectroscopic investigations (X-ray, NMR and TD-DFT), antimicrobial activity and molecular docking of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone.
Synthesis, spectroscopic investigations (X-ray, NMR and TD-DFT), antimicrobial activity and molecular docking of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone.
Related Articles Synthesis, spectroscopic investigations (X-ray, NMR and TD-DFT), antimicrobial activity and molecular docking of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone.
Molecules. 2015;20(7):13240-63
Authors: Barakat A, Ghabbour HA, Al-Majid AM, Soliman SM, Ali M, Mabkhot YN, Shaik MR, Fun HK
Abstract
The synthesis of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone 1...
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04-08-2016 12:28 AM
[NMR paper] Robust High-Yield Methodologies for (2)H and (2)H/(15)N/(13)C Labeling of Proteins for Structural Investigations Using Neutron Scattering and NMR.
Robust High-Yield Methodologies for (2)H and (2)H/(15)N/(13)C Labeling of Proteins for Structural Investigations Using Neutron Scattering and NMR.
Related Articles Robust High-Yield Methodologies for (2)H and (2)H/(15)N/(13)C Labeling of Proteins for Structural Investigations Using Neutron Scattering and NMR.
Methods Enzymol. 2015;565:3-25
Authors: Duff AP, Wilde KL, Rekas A, Lake V, Holden PJ
Abstract
We have developed a method that has proven highly reliable for the deuteration and triple labeling ((2)H/(15)N/(13)C) of a...
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11-19-2015 05:22 PM
[NMR paper] Conformational dynamics of oligosaccharides characterized by paramagnetism-assisted NMR spectroscopy in conjunction with molecular dynamics simulation.
Conformational dynamics of oligosaccharides characterized by paramagnetism-assisted NMR spectroscopy in conjunction with molecular dynamics simulation.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--production.springer.de-OnlineResources-Logos-springerlink.gif Related Articles Conformational dynamics of oligosaccharides characterized by paramagnetism-assisted NMR spectroscopy in conjunction with molecular dynamics simulation.
Adv Exp Med Biol. 2015;842:217-30
Authors: Zhang Y, Yamaguchi T, Satoh T, Yagi-Utsumi M, Kamiya Y,...
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[NMR paper] Insilico molecular modeling, docking and spectroscopic [FT-IR/FT-Raman/UV/NMR] analysis of Chlorfenson using computational calculations.
Insilico molecular modeling, docking and spectroscopic analysis of Chlorfenson using computational calculations.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Insilico molecular modeling, docking and spectroscopic analysis of Chlorfenson using computational calculations.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:118-35
Authors: Ramalingam S, Periandy S, Sugunakala S, Prabhu T, Bououdina M
Abstract
In the present work, the...
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03-22-2014 04:03 PM
[NMR paper] Structure optimization of 2-benzamidobenzoic acids as PqsD inhibitors for Pseudomonas aeruginosa infections and elucidation of binding mode by SPR, STD NMR, and molecular docking.
Structure optimization of 2-benzamidobenzoic acids as PqsD inhibitors for Pseudomonas aeruginosa infections and elucidation of binding mode by SPR, STD NMR, and molecular docking.
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J Med Chem. 2013 Aug 8;56(15):6146-55
Authors: Weidel E, de Jong JC, Brengel...
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[NMR paper] Molecular docking and NMR binding studies to identify novel inhibitors of human phosphomevalonate kinase.
Molecular docking and NMR binding studies to identify novel inhibitors of human phosphomevalonate kinase.
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Biochem Biophys Res Commun. 2013 Jan 4;430(1):313-9
Authors: Boonsri P, Neumann TS, Olson AL, Cai S, Herdendorf TJ, Miziorko HM, Hannongbua S, Sem DS
Abstract
Phosphomevalonate kinase (PMK)...
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05-15-2013 03:12 PM
Application of NMR and Molecular Docking in Structure-Based Drug Discovery.
Application of NMR and Molecular Docking in Structure-Based Drug Discovery.
Application of NMR and Molecular Docking in Structure-Based Drug Discovery.
Top Curr Chem. 2011 Sep 14;
Authors: Stark JL, Powers R
Abstract
Drug discovery is a complex and costly endeavor, where few drugs that reach the clinical testing phase make it to market. High-throughput screening (HTS) is the primary method used by the pharmaceutical industry to identify initial lead compounds. Unfortunately, HTS has a high failure rate and is not particularly efficient at...
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[BMNRC community] SANE ? Structure Assisted NOE Evaluation
SANE ? Structure Assisted NOE Evaluation
SANE is a perl program which generates restraints from crosspeaks in NOESY
spectra. It works with crosspeak lists from… Read the rest
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NMR-Assisted Molecular Docking Methodologies.
Linear Mode
