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1.
In vitro antimicrobial, anticancer evaluation, and in silico studies of mannopyranoside analogs against bacterial and fungal proteins: Acylation leads to improved antimicrobial activity.
Saudi Pharm J
; 32(6): 102093, 2024 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-38737807
2.
Antioxidant, Volatile Compounds; Antimicrobial, Anti-Inflammatory, and Dermatoprotective Properties of Cedrus atlantica (Endl.) Manetti Ex Carriere Essential Oil: In Vitro and In Silico Investigations.
Molecules
; 28(15)2023 Aug 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-37570883
3.
Discovery of anti-colon cancer agents targeting wild-type and mutant p53 using computer-aided drug design.
J Biomol Struct Dyn
; 41(19): 10171-10189, 2023 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-36533393
4.
3D-QSAR, molecular docking, DFT and ADMET studies on quinazoline derivatives to explore novel DHFR inhibitors.
J Biomol Struct Dyn
; 41(1): 161-175, 2023 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-34825630
5.
In silico discovery of potent and selective Janus kinase 3 (JAK3) inhibitors through 3D-QSAR, covalent docking, ADMET analysis, molecular dynamics simulations, and binding free energy of pyrazolopyrimidine derivatives.
J Biomol Struct Dyn
; : 1-17, 2023 Jun 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-37338041
6.
High-throughput virtual screening of phenylpyrimidine derivatives as selective JAK3 antagonists using computational methods.
J Biomol Struct Dyn
; : 1-26, 2023 Aug 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-37539779
7.
Identification of terpenoids as potential inhibitors of SARS-CoV-2 (main protease) and spike (RBD) via computer-aided drug design.
J Biomol Struct Dyn
; : 1-14, 2023 Aug 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-37548619
8.
In silico screening of a series of 1,6-disubstituted 1H-pyrazolo[3,4-d]pyrimidines as potential selective inhibitors of the Janus kinase 3.
J Biomol Struct Dyn
; : 1-19, 2023 Jun 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-37317996
9.
In silico computational drug discovery: a Monte Carlo approach for developing a novel JAK3 inhibitors.
J Biomol Struct Dyn
; : 1-23, 2023 Oct 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-37861428
10.
QSAR-driven screening uncovers and designs novel pyrimidine-4,6-diamine derivatives as potent JAK3 inhibitors.
J Biomol Struct Dyn
; : 1-30, 2023 Dec 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-38059345
11.
In silico design of EGFRL858R/T790M/C797S inhibitors via 3D-QSAR, molecular docking, ADMET properties and molecular dynamics simulations.
Heliyon
; 8(11): e11537, 2022 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-36411890
12.
3D-QSAR, docking and ADMET properties of aurone analogues as antimalarial agents.
Heliyon
; 6(4): e03580, 2020 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-32322700
13.
Molecular docking and QSAR studies for modeling the antimalarial activity of hybrids 4-anilinoquinoline-triazines derivatives with the wild-type and mutant receptor pf-DHFR.
Heliyon
; 5(8): e02357, 2019 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-31485537
14.
Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types.
Biochem Res Int
; 2018: 8639173, 2018.
Artículo
en Inglés
| MEDLINE | ID: mdl-30034881
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