Detalles de la búsqueda
1.
Favipiravir Analogues as Inhibitors of SARS-CoV-2 RNA-Dependent RNA Polymerase, Combined Quantum Chemical Modeling, Quantitative Structure-Property Relationship, and Molecular Docking Study.
Molecules
; 29(2)2024 Jan 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-38257352
2.
Elucidating the Role of Noncovalent Interactions in Favipiravir, a Drug Active against Various Human RNA Viruses; a 1H-14N NQDR/Periodic DFT/QTAIM/RDS/3D Hirshfeld Surfaces Combined Study.
Molecules
; 28(8)2023 Apr 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-37110542
3.
Synthesis and Crystal Structure of Adamantylated 4,5,6,7-Tetrahalogeno-1H-benzimidazoles Novel Multi-Target Ligands (Potential CK2, M2 and SARS-CoV-2 Inhibitors); X-ray/DFT/QTAIM/Hirshfeld Surfaces/Molecular Docking Study.
Molecules
; 28(1)2022 Dec 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-36615341
4.
Conformational stability and thermal pathways of relaxation in triclosan (antibacterial/excipient/contaminant) in solid-state: combined spectroscopic ((1)H NMR) and computational (periodic DFT) study.
J Phys Chem A
; 119(20): 4864-74, 2015 May 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-25905444
5.
Unusual case of desmotropy. Combined spectroscopy (¹H-¹4N NQDR) and quantum chemistry (periodic hybrid DFT/QTAIM and Hirshfeld surface-based) study of solid dacarbazine (anti-neoplastic).
Solid State Nucl Magn Reson
; 68-69: 13-24, 2015.
Artículo
en Inglés
| MEDLINE | ID: mdl-25936462
6.
Topology of the interactions pattern in pharmaceutically relevant polymorphs of methylxanthines (caffeine, theobromine, and theophiline): combined experimental (¹H-¹4N nuclear quadrupole double resonance) and computational (DFT and Hirshfeld-based) study.
J Chem Inf Model
; 54(9): 2570-84, 2014 Sep 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-25184363
7.
Quantum-chemical insight into structure-reactivity relationship in 4,5,6,7-tetrahalogeno-1H-benzimidazoles: a combined X-ray, DSC, DFT/QTAIM, Hirshfeld surface-based, and molecular docking approach.
J Phys Chem A
; 118(11): 2089-106, 2014 Mar 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-24597713
8.
Complex mechanism of relaxation in solid chloroxylenol (antibacterial/antifungal agent) studied by ¹H NMR spectroscopy and density functional theory calculations.
J Phys Chem A
; 118(12): 2209-19, 2014 Mar 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-24628024
9.
Butterfly Effect in Cytarabine: Combined NMR-NQR Experiment, Solid-State Computational Modeling, Quantitative Structure-Property Relationships and Molecular Docking Study.
Pharmaceuticals (Basel)
; 17(4)2024 Mar 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-38675407
10.
Temperature variation of ultralow frequency modes and mean square displacements in solid lasamide (diuretic drug) studied by 35Cl-NQR, X-ray and DFT/QTAIM.
J Phys Chem A
; 116(42): 10344-58, 2012 Oct 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-23020838
11.
Polymorphism and disorder in natural active ingredients. Low and high-temperature phases of anhydrous caffeine: Spectroscopic ((1)H-(14)N NMR-NQR/(14)N NQR) and solid-state computational modelling (DFT/QTAIM/RDS) study.
Eur J Pharm Sci
; 85: 18-30, 2016 Mar 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-26826282
12.
Impact of structural differences in carcinopreventive agents indole-3-carbinol and 3,3'-diindolylmethane on biological activity. An X-ray, ¹H-¹4N NQDR, ¹³C CP/MAS NMR, and periodic hybrid DFT study.
Eur J Pharm Sci
; 77: 141-53, 2015 Sep 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-26066413
13.
An insight into prototropism and supramolecular motifs in solid-state structures of allopurinol, hypoxanthine, xanthine, and uric acid. A ¹H-¹4N NQDR spectroscopy, hybrid DFT/QTAIM, and Hirshfeld surface-based study.
J Phys Chem B
; 118(37): 10837-53, 2014 Sep 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-25079386
14.
Electron configuration and hydrogen-bonding pattern in several thymine and uracil analogues studied by 1H-14N NQDR and DFT/QTAIM.
J Phys Chem B
; 116(30): 8793-804, 2012 Aug 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-22747063
15.
Supramolecular synthon pattern in solid clioquinol and cloxiquine (APIs of antibacterial, antifungal, antiaging and antituberculosis drugs) studied by ³5Cl NQR, ¹H-¹7O and ¹H-¹4N NQDR and DFT/QTAIM.
J Mol Model
; 17(7): 1781-800, 2011 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-21080020
Resultados
1 -
15
de 15
1
Próxima >
>>