Quantum Computational, Spectroscopic (FT-IR, FT-Raman, NMR, and UV-Vis) Hirshfeld Surface and Molecular Docking-Dynamics Studies on 5-Hydroxymethyluracil (Monomer and Trimer)
For many decades, uracil has been an antineoplastic agent used in combination with tegafur to treat various human cancers, including breast, prostate, and liver cancer. Therefore, it is necessary to explore the molecular features of uracil and its derivatives. Herein, the molecule's 5-hydroxymethyluracil has been thoroughly characterized by NMR, UV-Vis, and FT-IR spectroscopy by means of experimental and theoretical analysis. Density functional theory (DFT) using the B3LYP method at...
[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.
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Authors: Avdovi? EH, Milenkovi? D, Dimitri? Markovi? JM, ?orovi? J, Vukovi? N, Vuki? MD, Jevti? VV, Trifunovi? SR, Poto??ák I, Markovi? Z...
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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] Molecular dynamics studies on the NMR structures of rabbit prion protein wild type and mutants: surface electrostatic charge distributions.
Molecular dynamics studies on the NMR structures of rabbit prion protein wild type and mutants: surface electrostatic charge distributions.
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J Biomol Struct Dyn. 2014 Aug 8;:1-10
Authors: Zhang J, Wang F, Zhang Y
Abstract
Prion diseases are invariably fatal and highly infectious neurodegenerative diseases that affect a wide variety of mammalian species such as sheep and...
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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.
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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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Solution NMR Studies of A? Monomer Dynamics.
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Protein Pept Lett. 2011 Jan 11;
Authors: Wang C
A? is widely recognized as a key molecule in Alzheimer's disease, causing neurotoxicity through A? aggregates such as A? oligomers and fibrils. A?40 and A?42, composed of 40 and 42 residues, respectively, are the major A? species in human brain. A?42 aggregates much faster than A?40 but the mechanism of such difference in aggregation propensity is poorly understood. Using NMR spin relaxation, we have shown that...
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Quantum Computational, Spectroscopic (FT-IR, FT-Raman, NMR, and UV-Vis) Hirshfeld Surface and Molecular Docking-Dynamics Studies on 5-Hydroxymethyluracil (Monomer and Trimer)
Linear Mode
