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View article: Computer simulations of the activity of RND efflux pumps
Computer simulations of the activity of RND efflux pumps Open
The putative mechanism by which bacterial RND-type multidrug efflux pumps recognize and transport their substrates is a complex and fascinating enigma of structural biology. How a single protein can recognize a huge number of unrelated com…
View article: Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump
Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump Open
We provided a mechanistic understanding of a fundamental process related to multi-drug transport. Our results can help rationalizing the behavior of other polyspecific transporters and designing compounds avoiding extrusion or inhibitors o…
View article: Synthesis and preliminary structure-activity relationship study of 2-aryl-2<i>H</i>-pyrazolo[4,3-<i>c</i>]quinolin-3-ones as potential checkpoint kinase 1 (Chk1) inhibitors
Synthesis and preliminary structure-activity relationship study of 2-aryl-2<i>H</i>-pyrazolo[4,3-<i>c</i>]quinolin-3-ones as potential checkpoint kinase 1 (Chk1) inhibitors Open
The serine-threonine checkpoint kinase 1 (Chk1) plays a critical role in the cell cycle arrest in response to DNA damage. In the last decade, Chk1 inhibitors have emerged as a novel therapeutic strategy to potentiate the anti-tumour effica…
View article: Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump
Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump Open
Efflux pumps of the Resistance-Nodulation-cell Division superfamily confer multi-drug resistance to Gram-negative bacteria. AcrB of Escherichia coli is a paradigm model of these polyspecific transporters. The molecular determinants and the…
View article: Molecular Insights on the Recognition of Substrates by the Promiscuous Efflux Pump AcrB
Molecular Insights on the Recognition of Substrates by the Promiscuous Efflux Pump AcrB Open
View article: Synthesis and preliminary structure-activity relationship study of 2-aryl-2<i>H</i>-pyrazolo[4,3-<i>c</i>]quinolin-3-ones as potential checkpoint kinase 1 (Chk1) inhibitors
Synthesis and preliminary structure-activity relationship study of 2-aryl-2<i>H</i>-pyrazolo[4,3-<i>c</i>]quinolin-3-ones as potential checkpoint kinase 1 (Chk1) inhibitors Open
The serine-threonine checkpoint kinase 1 (Chk1) plays a critical role in the cell cycle arrest in response to DNA damage. In the last decade, Chk1 inhibitors have emerged as a novel therapeutic strategy to potentiate the anti-tumour effica…
View article: Gas-phase synthesis of 3-carboethoxy-quinolin-4-ones. A comprehensive computational mechanistic study to uncover the dark side of the Gould–Jacobs reaction
Gas-phase synthesis of 3-carboethoxy-quinolin-4-ones. A comprehensive computational mechanistic study to uncover the dark side of the Gould–Jacobs reaction Open
A set of 3-carboethoxy-quinolin-4-ones were synthesized from diethyl 2-((arylamino)methylene) malonates through a Gould–Jacobs cyclization using flash vacuum pyrolysis (FVP). A detailed mechanistic study was done using DFT and Coupled Clus…
View article: DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations
DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations Open
Virtual screening (VS) is a computational methodology that streamlines the drug discovery process by reducing costs and required resources through the in silico identification of potential drug candidates. Structure-based VS (SBVS) exploit…
View article: Diversos enfoques en la síntesis y modelado computacional de estructuras conteniendo el núcleo de quinolona
Diversos enfoques en la síntesis y modelado computacional de estructuras conteniendo el núcleo de quinolona Open
Tesis (Doctora en Ciencias Químicas) - - Universidad Nacional de Córdoba. Facultad de Ciencias Químicas, 2015
View article: TD-DFT calculations of UV absorption bands and their intensities in the spectra of some tetrahydroquinolines
TD-DFT calculations of UV absorption bands and their intensities in the spectra of some tetrahydroquinolines Open
A detailed analysis of the MOs involved in the electronic transitions of 1-benzenesulfonyl-1,2,3,4-tetrahydroquinolines is presented for the first time.