[NMR paper] Synthesis, spectroscopic characterization (FT-IR, FT-Raman, and NMR), quantum chemical studies and molecular docking of 3-(1-(phenylamino)ethylidene)-chroman-2,4-dione.
Synthesis, spectroscopic characterization (FT-IR, FT-Raman, and NMR), quantum chemical studies and molecular docking of 3-(1-(phenylamino)ethylidene)-chroman-2,4-dione.
Related ArticlesSynthesis, spectroscopic characterization (FT-IR, FT-Raman, and NMR), quantum chemical studies and molecular docking of 3-(1-(phenylamino)ethylidene)-chroman-2,4-dione.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jan 10;195:31-40
Authors: Avdovi? EH, Milenkovi? D, Dimitri? Markovi? JM, ?orovi? J, Vukovi? N, Vuki? MD, Jevti? VV, Trifunovi? SR, Poto??ák I, Markovi? Z
Abstract
The experimental and theoretical investigations of structure of the 3-(1-(phenylamino)ethylidene)-chroman-2,4-dione were performed. X-ray structure analysis and spectroscopic methods (FTIR and FT-Raman, 1H and 13C NMR), along with the density functional theory calculations (B3LYP functional with empirical dispersion corrections D3BJ in combination with the 6-311 + G(d,p) basis set), were used in order to characterize the molecular structure and spectroscopic behavior of the investigated coumarin derivative. Molecular docking analysis was carried out to identify the potency of inhibition of the title molecule against human's Ubiquinol-Cytochrome C Reductase Binding Protein (UQCRB) and Methylenetetrahydrofolate reductase (MTHFR). The inhibition activity was obtained for ten conformations of ligand inside the proteins.
PMID: 29367024 [PubMed - as supplied by publisher]
[NMR paper] Interaction of lafutidine in binding to human serum albumin in gastric ulcer therapy: STD-NMR, WaterLOGSY-NMR, NMR relaxation times, Tr-NOESY, molecule docking, and spectroscopic studies.
Interaction of lafutidine in binding to human serum albumin in gastric ulcer therapy: STD-NMR, WaterLOGSY-NMR, NMR relaxation times, Tr-NOESY, molecule docking, and spectroscopic studies.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Interaction of lafutidine in binding to human serum albumin in gastric ulcer therapy: STD-NMR, WaterLOGSY-NMR, NMR relaxation times, Tr-NOESY, molecule docking, and spectroscopic studies.
Arch Biochem Biophys. 2016 Sep 15;606:81-9
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[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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[NMR paper] NMR Method for Characterizing Microsecond-to-Millisecond Chemical Exchanges Utilizing Differential Multiple-Quantum Relaxation in High Molecular Weight Proteins.
NMR Method for Characterizing Microsecond-to-Millisecond Chemical Exchanges Utilizing Differential Multiple-Quantum Relaxation in High Molecular Weight Proteins.
Related Articles NMR Method for Characterizing Microsecond-to-Millisecond Chemical Exchanges Utilizing Differential Multiple-Quantum Relaxation in High Molecular Weight Proteins.
J Am Chem Soc. 2016 Feb 8;
Authors: Toyama Y, Osawa M, Yokogawa M, Shimada I
Abstract
Chemical exchange processes of proteins on the order of microseconds (?s) to milliseconds (ms) play critical...
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02-09-2016 04:47 PM
[NMR paper] Isotope-Labeled Amyloids via Synthesis, Expression, and Chemical Ligation for Use in FTIR, 2D IR, and NMR Studies.
Isotope-Labeled Amyloids via Synthesis, Expression, and Chemical Ligation for Use in FTIR, 2D IR, and NMR Studies.
Related Articles Isotope-Labeled Amyloids via Synthesis, Expression, and Chemical Ligation for Use in FTIR, 2D IR, and NMR Studies.
Methods Mol Biol. 2016;1345:21-41
Authors: Zhang TO, Grechko M, Moran SD, Zanni MT
Abstract
This chapter provides protocols for isotope-labeling the human islet amyloid polypeptide (hIAPP or amylin) involved in type II diabetes and ?D-crystallin involved in cataract formation. Because...
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[NMR paper] Synthesis of Fluorophosphate Nucleotide Analogs and Their Characterization as Tools for 19F NMR Studies.
Synthesis of Fluorophosphate Nucleotide Analogs and Their Characterization as Tools for 19F NMR Studies.
Synthesis of Fluorophosphate Nucleotide Analogs and Their Characterization as Tools for 19F NMR Studies.
J Org Chem. 2015 Mar 27;
Authors: Baranowski MR, Nowicka A, Rydzik AM, Warminski M, Kasprzyk R, Wojtczak BA, Wojcik J, Claridge TD, Kowalska J, Jemielity J
Abstract
To broaden the scope of existing methods based on 19F nucleotide labeling, we developed a new method for the synthesis of fluorophosphate...
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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] (1)H NMR spectroscopic studies on the characterization of renal cell lines and identification of novel potential markers of in vitro nephrotoxicity.
(1)H NMR spectroscopic studies on the characterization of renal cell lines and identification of novel potential markers of in vitro nephrotoxicity.
Related Articles (1)H NMR spectroscopic studies on the characterization of renal cell lines and identification of novel potential markers of in vitro nephrotoxicity.
Biomarkers. 1996;1(1):35-43
Authors: Anthony ML, McDowell PC, Gray TJ, Blackmore M, Nicholson JK
Abstract
Abstract Cell cultures are increasingly used in the evaluation of chemically-induced nephrotoxicity. The utili of renal cell...
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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.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Molecular docking and NMR binding studies to identify novel inhibitors of human phosphomevalonate kinase.
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)...
Synthesis, spectroscopic characterization (FT-IR, FT-Raman, and NMR), quantum chemical studies and molecular docking of 3-(1-(phenylamino)ethylidene)-chroman-2,4-dione.
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