Survey of public domain software for docking simulations and virtual screening

J Biesiada, A Porollo, P Velayutham, M Kouril, J Meller - Human genomics, 2011 - Springer
Progress in functional genomics and structural studies on biological macromolecules are
generating a growing number of potential targets for therapeutics, adding to the importance …

Human bitter taste receptors are activated by different classes of polyphenols

S Soares, MS Silva, I Garcia-Estevez… - Journal of Agricultural …, 2018 - ACS Publications
Polyphenols may contribute directly to plant-based foodstuffs flavor, in particular to
astringency and bitterness. In this work, the bitterness of a small library of polyphenols from …

A simple electrochemical detection of atorvastatin based on disposable screen-printed carbon electrodes modified by molecularly imprinted polymer: Experiment and …

P Rebelo, JG Pacheco, IV Voroshylova, A Melo… - Analytica Chimica …, 2022 - Elsevier
Atorvastatin (ATV) is a statin member consumed in high quantities worldwide. In response to
that, the occurrence of ATV in environmental waters has become a reality, highlighting the …

Azithromycin electrochemical detection using a molecularly imprinted polymer prepared on a disposable screen-printed electrode

P Rebelo, JG Pacheco, MNDS Cordeiro, A Melo… - Analytical …, 2020 - pubs.rsc.org
Azithromycin (AZY) is among the antibiotics with the highest concentrations in aqueous
matrices. Conventional wastewater treatment plants (WWTPs) do not fully remove this …

VMD store–A VMD plugin to browse, discover, and install VMD extensions

HS Fernandes, SF Sousa… - Journal of Chemical …, 2019 - ACS Publications
Herein we present the VMD Store, an open-source VMD plugin that simplifies the way that
users browse, discover, install, update, and uninstall extensions for the Visual Molecular …

GLUT1 and GLUT3 involvement in anthocyanin gastric transport-Nanobased targeted approach

H Oliveira, C Roma-Rodrigues, A Santos, B Veigas… - Scientific Reports, 2019 - nature.com
Anthocyanins may protect against a myriad of human diseases. However few studies have
been conducted to evaluate their bioavailability so their absorption mechanism remains …

Experimental and theoretical data on the mechanism by which red wine anthocyanins are transported through a human MKN-28 gastric cell model

H Oliveira, I Fernandes, NF Bras, A Faria… - Journal of Agricultural …, 2015 - ACS Publications
The gastric absorption of red wine anthocyanins was evaluated using a gastric MKN-28 cell
barrier model. Anthocyanin transport was not affected by the presence of 4% ethanol and …

AutoGridFR: improvements on AutoDock affinity maps and associated software tools

Y Zhang, S Forli, A Omelchenko… - Journal of …, 2019 - Wiley Online Library
Precomputed affinity maps are used by AutoDock to efficiently describe rigid biomolecules
called receptors in automated docking. These maps greatly speed up the docking process …

In Silico Discovery of Potential VEGFR-2 Inhibitors from Natural Derivatives for Anti-Angiogenesis Therapy

J Li, N Zhou, K Luo, W Zhang, X Li, C Wu… - International journal of …, 2014 - mdpi.com
Angiogenesis is the growth of new capillaries from existing blood vessels that supply oxygen
and nutrients and provide gateways for immune surveillance. Abnormal vessel growth in …

Necessity is the mother of invention: a remote molecular bioinformatics practical course in the COVID-19 era

PA Fernandes, Ó Passos… - Journal of chemical …, 2022 - ACS Publications
The COVID-19 pandemic has brought many challenges to human beings, related to not only
health and way of life but also teaching because of the interruption of the standard training at …