Dr. Michael González-Durruthy was hired to work on the project entitled iDrugCF: Identification of New Drugs for Cystic Fibrosis. This project is financed by the Portuguese Science Foundation (FCT) to discover and develop novel molecules able to rescue and potentiate… Read more ›
Dr. Bruno Gonçalves was hired to work on the project entitled Multidrug Resistance Reversal in Cancer: Natural Compounds as P-glycoprotein and Breast Cancer Resistance Protein Modulators. This project is financed by the Portuguese Science Foundation (FCT) to discover and develop… Read more ›
Efflux pumps of the ATP-binding cassette transporters superfamily (ABC transporters) are frequently involved in the multidrug-resistance (MDR) phenomenon in cancer cells. Herein, we describe a new atomistic model for the MDR-related ABCG2 efflux pump, also named breast cancer resistance protein… Read more ›
The manuscript titled Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies submitted for review to Scientific Reports exactly one month before the ABCG2 cryo-EM structure was deposited in Protein Data Bank was accepted, already revised… Read more ›
P-glycoprotein (P-gp) has been considered an important molecular target in the reversal of multidrug resistance (MDR). As such, the development of P-gp modulators able to restore drug sensitivity in resistant cells is still considered one of the most promising strategies… Read more ›
The P-glycoprotein efflux mechanism is being studied since its identification as a leading protagonist in multidrug resistance. Recently, it was suggested that drugs enter the drug-binding pocket (DBP) through gates located between the transmembrane domains. For both a substrate and… Read more ›
The membrane biophysical aspects by which multidrug resistance (MDR) relate to the ABC transporter function still remain largely unknown. Notwithstanding the central role that efflux pumps like P-glycoprotein have in MDR onset, experimental studies classified additionally the lipid micro-environment where… Read more ›
The results of a systematic molecular dynamics study of the interfacial structure between the gold (100) surface and two room-temperature ionic liquids, namely, 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]) and 1-butyl-3-methylimadazolium bis(trifluoromethylsulfonyl)imide ([BMIm][NTf2]), are herein reported. It is found that near an uncharged… Read more ›
Multidrug-resistance (MDR) phenomena are a worldwide health concern. ATP-binding cassette efflux pumps as P-glycoprotein have been thoroughly studied in a frantic run to develop new efflux modulators capable to reverse MDR phenotypes. The study of efflux pumps has provided some… Read more ›
![Effect of replacing [NTf2] by [PF6] anion on the [BMIm][NTf2] ionic liquid confined by gold](https://i0.wp.com/chemistrybits.com/wp-content/uploads/2017/02/gmos_a_986122_f0008_oc.jpeg?fit=220%2C155)
The effect of replacing bis(trifluoromethylsulphonyl)imide ([NTf2]) by hexafluorophosphate ([PF6]) in room temperature ionic liquid (IL) 1-butyl-3-methylimidazolium bis(trifluoromethylsulphonyl)imide ([BMIm][NTf2]) confined between two gold interfaces is herein reported through molecular dynamics simulations using all-atom non-polarisable force-fields. Five systems were studied ranging from… Read more ›
![Indolo[3,2-c]quinoline Binders to Human Telomeric G-Quadruplex](https://i1.wp.com/chemistrybits.com/wp-content/uploads/2015/03/lavrado.png?fit=220%2C186)
A library of 5-methylindolo[3,2-c]quinolones (IQc) with various substitution patterns of alkyldiamine side chains were evaluated for G-quadruplex (G4) binding mode and efficiency. Fluorescence resonance energy transfer melting assays showed that IQcs with a positive charge in the heteroaromatic nucleus and… Read more ›
One of the greatest threats to cancer treatment is the development, by some tumors, of resistance to the pharmacological action of several structurally unrelated cytotoxic agents—multidrug resistance (MDR). As P-glycoprotein (P-gp) is one of the most studied ATP-dependent efflux pumps… Read more ›
This paper focuses on the importance of the intermediate linker sequence for the stabilization of the cytoplasmic portion of murine P-glycoprotein, an ABC transporter involved in Multidrug Resistance (MDR) in cancer. Three putative protein-protein interaction areas were predicted to exist,… Read more ›
P-Glycoprotein (P-gp) is often involved in multidrug resistance (MDR) to the pharmacological action of a wide number of anticancer agents. In this article, a series of molecular dynamics simulations of murine’s P-gp were developed, elucidating the importance of the lipid… Read more ›
Allopsoralens are angular psoralen derivatives presenting advantages over the parent compound because of monofunctional DNA-photobinding and consequent lower toxicity. Allopsoralen molecules with three different substituents and different protonation states were studied using the molecular dynamics technique. The location of these… Read more ›