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1.
Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS CoV-2.
J Mol Liq
; 342: 116942, 2021 Nov 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-34305216
2.
Dostarlimab: Review on success story and clinical trials.
Crit Rev Oncol Hematol
; 198: 104374, 2024 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-38679402
3.
Identification and in-vitro analysis of potential proteasome inhibitors targeting PSMß5 for multiple myeloma.
Biomed Pharmacother
; 157: 113963, 2023 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-36399828
4.
DFT and MD investigations of the biomolecules of phenothiazine derivatives: interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2.
J Biomol Struct Dyn
; 41(10): 4522-4533, 2023 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-35470781
5.
A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach.
Struct Chem
; 33(3): 703-719, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-35106037
6.
Adsorption properties of dacarbazine with graphene/fullerene/metal nanocages - Reactivity, spectroscopic and SERS analysis.
Spectrochim Acta A Mol Biomol Spectrosc
; 268: 120677, 2022 Mar 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-34872861
7.
Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase.
J Biomol Struct Dyn
; 40(21): 10952-10961, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34278966
8.
Identification of bioactive molecules from Triphala (Ayurvedic herbal formulation) as potential inhibitors of SARS-CoV-2 main protease (Mpro) through computational investigations.
J King Saud Univ Sci
; 34(3): 101826, 2022 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-35035181
9.
Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2.
J Biomol Struct Dyn
; 39(17): 6617-6632, 2021 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-32715956
10.
Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2.
J Biomol Struct Dyn
; 39(12): 4433-4448, 2021 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-32568013
11.
Drug Information Services in Low-Resource Setting: A Responsibility of Pharmacists or Pharmacologists or Both the Professions Conjointly.
J Pharm Bioallied Sci
; 13(2): 283-290, 2021.
Artículo
en Inglés
| MEDLINE | ID: mdl-34349491
12.
Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives-wavefunction-dependent properties, molecular docking, and dynamics simulation studies.
J Mol Model
; 27(6): 186, 2021 May 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-34036470
13.
In silico screening of hundred phytocompounds of ten medicinal plants as potential inhibitors of nucleocapsid phosphoprotein of COVID-19: an approach to prevent virus assembly.
J Biomol Struct Dyn
; 39(18): 7017-7034, 2021 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-32851912
14.
Interactions of the Receptor Binding Domain of SARS-CoV-2 Variants with hACE2: Insights from Molecular Docking Analysis and Molecular Dynamic Simulation.
Biology (Basel)
; 10(9)2021 Sep 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-34571756
15.
Role of Structural and Non-Structural Proteins and Therapeutic Targets of SARS-CoV-2 for COVID-19.
Cells
; 10(4)2021 04 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-33917481
16.
Insights into COVID-19 Vaccine Development Based on Immunogenic Structural Proteins of SARS-CoV-2, Host Immune Responses, and Herd Immunity.
Cells
; 10(11)2021 10 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-34831172
17.
Host Cell and SARS-CoV-2-Associated Molecular Structures and Factors as Potential Therapeutic Targets.
Cells
; 10(9)2021 09 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-34572076
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