Detalles de la búsqueda
1.
In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling.
Mol Divers
; 27(5): 2111-2132, 2023 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-36239842
2.
In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation and ADMET profiling.
J Mol Struct
; 1258: 132652, 2022 Jun 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-35194243
3.
QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods.
Chemometr Intell Lab Syst
; 210: 104266, 2021 Mar 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-33558778
4.
Exploring azomethine ylides reactivity with acrolein through cycloaddition reaction and computational antiviral activity assessment against hepatitis C virus.
J Mol Model
; 30(1): 23, 2024 Jan 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-38177613
5.
Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations.
Comput Biol Med
; 169: 107880, 2024 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-38211383
6.
Design of novel isoxazole derivatives as tubulin inhibitors using computer-aided techniques: QSAR modeling, in silico ADMETox, molecular docking, molecular dynamics, biological efficacy, and retrosynthesis.
J Biomol Struct Dyn
; : 1-12, 2024 Feb 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-38353497
7.
3D-QSAR, molecular docking, simulation dynamic and ADMET studies on new quinolines derivatives against colorectal carcinoma activity.
J Biomol Struct Dyn
; 42(7): 3682-3699, 2024 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-37227776
8.
Computational evaluation of 1,2,3-triazole-based VEGFR-2 inhibitors: anti-angiogenesis potential and pharmacokinetic assessment.
J Biomol Struct Dyn
; : 1-11, 2024 Jan 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-38193897
9.
Molecular modeling study of pyrrolidine derivatives as novel myeloid cell leukemia-1 inhibitors through combined 3D-QSAR, molecular docking, ADME/Tox and MD simulation techniques.
J Biomol Struct Dyn
; 41(23): 13798-13814, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-36841617
10.
High-throughput virtual screening approach of natural compounds as target inhibitors of plasmepsin-II.
J Biomol Struct Dyn
; 41(19): 10070-10080, 2023 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-36469727
11.
Design new organic material based on triphenylamine (TPA) with D-π-A-π-D structure used as an electron donor for organic solar cells: A DFT approach.
J Mol Graph Model
; 122: 108470, 2023 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-37116334
12.
In silico research on new sulfonamide derivatives as BRD4 inhibitors targeting acute myeloid leukemia using various computational techniques including 3D-QSAR, HQSAR, molecular docking, ADME/Tox, and molecular dynamics.
J Biomol Struct Dyn
; : 1-19, 2023 Sep 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-37656159
13.
Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches.
Comput Biol Chem
; 104: 107855, 2023 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-37023640
14.
Computational investigation of imidazo[2,1-b]oxazole derivatives as potential mutant BRAF kinase inhibitors: 3D-QSAR, molecular docking, molecular dynamics simulation, and ADMETox studies.
J Biomol Struct Dyn
; : 1-20, 2023 Jul 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-37424193
15.
Computational Prediction of 3,5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by 3D-QSAR, molecular docking, molecular dynamics simulation, and ADME-Tox.
J Biomol Struct Dyn
; : 1-14, 2023 Sep 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-37655700
16.
Novel Eubacterium rectale inhibitor from Coriandrum sativum L. for possible prevention of colorectal cancer: a computational approach.
J Biomol Struct Dyn
; 41(17): 8402-8416, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-36264092
17.
Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (MPro).
Bioimpacts
; 12(2): 107-113, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-35411302
18.
Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters.
Comput Biol Med
; 150: 106209, 2022 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-36257276
19.
New organic dye-sensitized solar cells based on the D-A-π-A structure for efficient DSSCs: DFT/TD-DFT investigations.
RSC Adv
; 12(47): 30626-30638, 2022 Oct 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-36337973
20.
In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment.
Struct Chem
; 33(5): 1799-1813, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-35505923