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Discovery and Characterization of a Cryptic Secondary Binding Site in the Molecular Chaperone HSP70
(2022-02-01)
Heat Shock Protein 70s (HSP70s) are key molecular chaperones that are overexpressed in many cancers and often associated with metastasis and poor prognosis. It has proven difficult to develop ATP-competitive, drug-like ...
Búsqueda de potenciales inhibidores del ensamblaje de la cápside del virus de la hepatitis B mediante el tamizaje virtual masivo basado en farmacóforoPharmacophore-Based Virtual Screening Toward the Discovery of potential inhibitors of Hepatitis B virus (HBV) capsid assembly
(Universidad Peruana de Ciencias Aplicadas (UPC)PE, 2024)
Discovery Of Small Molecule Inhibitors For The Snake Venom Metalloprotease Bap1 Using In Silico And In Vitro Tests
(Pergamon-Elsevier Science LTDOxford, 2017)
Vinardo: A scoring function based on autodock vina improves scoring, docking, and virtual screening
(Public Library of Science, 2016-05-12)
Autodock Vina is a very popular, and highly cited, open source docking program. Here we present a scoring function which we call Vinardo (Vina RaDii Optimized). Vinardo is based on Vina, and was trained through a novel ...
Preclinical development of novel Rac1-GEF signaling inhibitors using a rational design approach in highly aggressive breast cancer cell lines
(Bentham Science Publishers, 2013-09)
Rho GTPases play a key role in the regulation of multiple essential cellular processes, including actin dynamics, gene transcription and cell cycle progression. Aberrant activation of Rac1, a member of Rho family of small ...
3D-Pharma: uma ferramenta para triagem virtual baseada em fingerprints de farmacóforos
(Universidade Federal de Minas GeraisUFMG, 2012-06-18)
The pharmaceutical industry is going through a crisis of unheard proportions. Its cause can be related to the abrupt fall of new molecular entities approval by regulatory agencies, aggravated by the proximity of the ...
Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 M-PRO
(Springer Nature, 2021)
SARS-CoV-2 main protease is a common target for inhibition assays due to its high conservation among coronaviruses. Since flavonoids show antiviral activity, several in silico works have proposed them as potential SARS-CoV-2 ...