Detalles de la búsqueda
1.
Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug.
Heliyon
; 7(6): e07213, 2021 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-34169166
2.
Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoal agent.
Comput Biol Chem
; 88: 107330, 2020 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-32711354
3.
Spectroscopic and quantum computational study on naproxen sodium.
Spectrochim Acta A Mol Biomol Spectrosc
; 226: 117614, 2020 Feb 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31606674
4.
Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir : A potential antiviral drug.
Comput Biol Chem
; 78: 9-17, 2019 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-30476708
5.
Molecular docking, spectroscopic studies on 4-[2-(Dipropylamino) ethyl]-1,3-dihydro-2H-indol-2-one and QSAR study of a group of dopamine agonists by density functional method.
Spectrochim Acta A Mol Biomol Spectrosc
; 222: 117185, 2019 Nov 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31177005
6.
Spectroscopic and quantum/classical mechanics based computational studies to compare the ability of Andrographolide and its derivative to inhibit Nitric Oxide Synthase.
Spectrochim Acta A Mol Biomol Spectrosc
; 218: 374-387, 2019 Jul 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31030004
7.
Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach.
Spectrochim Acta A Mol Biomol Spectrosc
; 222: 117188, 2019 Nov 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31176999
8.
Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method.
Spectrochim Acta A Mol Biomol Spectrosc
; 188: 382-393, 2018 Jan 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-28756257
9.
Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug.
Comput Biol Chem
; 77: 131-145, 2018 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-30312906
10.
Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method.
Spectrochim Acta A Mol Biomol Spectrosc
; 181: 153-163, 2017 Jun 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-28359904
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