151 related articles for article (PubMed ID: 38732115)
1. Exploring Antiviral Drugs on Monolayer Black Phosphorene: Atomistic Theory and Explainable Machine Learning-Assisted Platform.
Laref S; Harrou F; Sun Y; Gao X; Gojobori T
Int J Mol Sci; 2024 Apr; 25(9):. PubMed ID: 38732115
[TBL] [Abstract][Full Text] [Related]
2. Synergy of Small Antiviral Molecules on a Black-Phosphorus Nanocarrier: Machine Learning and Quantum Chemical Simulation Insights.
Laref S; Harrou F; Wang B; Sun Y; Laref A; Laleg-Kirati TM; Gojobori T; Gao X
Molecules; 2023 Apr; 28(8):. PubMed ID: 37110754
[TBL] [Abstract][Full Text] [Related]
3. Computational Studies of Auto-Active van der Waals Interaction Molecules on Ultra-Thin Black-Phosphorus Film.
Laref S; Wang B; Gao X; Gojobori T
Molecules; 2023 Jan; 28(2):. PubMed ID: 36677738
[TBL] [Abstract][Full Text] [Related]
4. In silico Studies on the Interaction between Mpro and PLpro From SARS-CoV-2 and Ebselen, its Metabolites and Derivatives.
Nogara PA; Omage FB; Bolzan GR; Delgado CP; Aschner M; Orian L; Teixeira Rocha JB
Mol Inform; 2021 Aug; 40(8):e2100028. PubMed ID: 34018687
[TBL] [Abstract][Full Text] [Related]
5. The Se-S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study.
Parise A; Romeo I; Russo N; Marino T
Int J Mol Sci; 2021 Sep; 22(18):. PubMed ID: 34575955
[TBL] [Abstract][Full Text] [Related]
6. The Mpro structure-based modifications of ebselen derivatives for improved antiviral activity against SARS-CoV-2 virus.
Qiao Z; Wei N; Jin L; Zhang H; Luo J; Zhang Y; Wang K
Bioorg Chem; 2021 Dec; 117():105455. PubMed ID: 34740055
[TBL] [Abstract][Full Text] [Related]
7. A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations.
Manda T; Barasa GO; Louis H; Irfan A; Agumba JO; Lugasi SO; Pembere AMS
J Mol Model; 2024 Jan; 30(2):43. PubMed ID: 38236500
[TBL] [Abstract][Full Text] [Related]
8. Identification of ebselen and its analogues as potent covalent inhibitors of papain-like protease from SARS-CoV-2.
Weglarz-Tomczak E; Tomczak JM; Talma M; Burda-Grabowska M; Giurg M; Brul S
Sci Rep; 2021 Feb; 11(1):3640. PubMed ID: 33574416
[TBL] [Abstract][Full Text] [Related]
9. Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM/MM and MM/PBSA Comparative Study.
Cebrián-Prats A; Rovira T; Saura P; González-Lafont À; Lluch JM
J Phys Chem A; 2017 Dec; 121(51):9752-9763. PubMed ID: 29182862
[TBL] [Abstract][Full Text] [Related]
10. Density functional theory study of the attack of ebselen on a zinc-finger model.
Antony S; Bayse CA
Inorg Chem; 2013 Dec; 52(24):13803-5. PubMed ID: 24266546
[TBL] [Abstract][Full Text] [Related]
11. Exploration of phosphorene as doxorubicin nanocarrier: An atomistic view from DFT calculations and MD simulations.
Esfandiarpour R; Badalkhani-Khamseh F; Hadipour NL
Colloids Surf B Biointerfaces; 2022 Jul; 215():112513. PubMed ID: 35483255
[TBL] [Abstract][Full Text] [Related]
12. Computational analysis of the interactions between Ebselen and derivatives with the active site of the main protease from SARS-CoV-2.
Rieder GS; Nogara PA; Omage FB; Duarte T; Dalla Corte CL; da Rocha JBT
Comput Biol Chem; 2023 Dec; 107():107956. PubMed ID: 37748316
[TBL] [Abstract][Full Text] [Related]
13. Targeting the Mycobacterium tuberculosis transpeptidase Ldt
de Munnik M; Lohans CT; Lang PA; Langley GW; Malla TR; Tumber A; Schofield CJ; Brem J
Chem Commun (Camb); 2019 Aug; 55(69):10214-10217. PubMed ID: 31380528
[TBL] [Abstract][Full Text] [Related]
14. Site mapping and small molecule blind docking reveal a possible target site on the SARS-CoV-2 main protease dimer interface.
Liang J; Karagiannis C; Pitsillou E; Darmawan KK; Ng K; Hung A; Karagiannis TC
Comput Biol Chem; 2020 Dec; 89():107372. PubMed ID: 32911432
[TBL] [Abstract][Full Text] [Related]
15. Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations.
Bleiziffer P; Schaller K; Riniker S
J Chem Inf Model; 2018 Mar; 58(3):579-590. PubMed ID: 29461814
[TBL] [Abstract][Full Text] [Related]
16. Predicting adsorption of organic compounds onto graphene and black phosphorus by molecular dynamics and machine learning.
Su L; Wang Z; Wang Y; Xiao Z; Xia D; Zhang S; Chen J
Environ Sci Pollut Res Int; 2023 Oct; 30(50):108846-108854. PubMed ID: 37759049
[TBL] [Abstract][Full Text] [Related]
17. An explainable predictive model for suicide attempt risk using an ensemble learning and Shapley Additive Explanations (SHAP) approach.
Nordin N; Zainol Z; Mohd Noor MH; Chan LF
Asian J Psychiatr; 2023 Jan; 79():103316. PubMed ID: 36395702
[TBL] [Abstract][Full Text] [Related]
18. Antibacterial Activity of Ebselen.
Maślanka M; Mucha A
Int J Mol Sci; 2023 Jan; 24(2):. PubMed ID: 36675123
[TBL] [Abstract][Full Text] [Related]
19. Ebselen as template for stabilization of A4V mutant dimer for motor neuron disease therapy.
Chantadul V; Wright GSA; Amporndanai K; Shahid M; Antonyuk SV; Washbourn G; Rogers M; Roberts N; Pye M; O'Neill PM; Hasnain SS
Commun Biol; 2020 Mar; 3(1):97. PubMed ID: 32139772
[TBL] [Abstract][Full Text] [Related]
20. Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.
Zhang P; Shen L; Yang W
J Phys Chem B; 2019 Jan; 123(4):901-908. PubMed ID: 30557020
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]