Nitrogen-containing naringenin derivatives for reversing multidrug resistance in cancer

Molecular Docking Studies of Royleanone Diterpenoids from Plectranthus spp. as P-Glycoprotein Inhibitors

(2020) Vera M. S. Isca et al.   ACS Medicinal Chemistry Letters

Theoretical studies on 1,4-dihydropyridine derivatives as P-glycoprotein allosteric inhibitors: insights on symmetry and stereochemistry

(2020) Shirin Mollazadeh et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural insight into substrate and inhibitor discrimination by human P-glycoprotein

(2019) Amer Alam et al.   SCIENCE

PerMM: A Web Tool and Database for Analysis of Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules

(2019) Andrei L. Lomize et al.   Journal of Chemical Information and Modeling

Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules

(2019) Andrei L. Lomize et al.   Journal of Chemical Information and Modeling

Optimizing the flavanone core toward new selective nitrogen-containing modulators of ABC transporters

(2018) Ricardo J Ferreira et al.   Future Medicinal Chemistry

P-glycoprotein ATPase activity requires lipids to activate a switch at the first transmission interface

(2016) Tip W. Loo et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Drugs Modulate Interactions between the First Nucleotide-Binding Domain and the Fourth Cytoplasmic Loop of Human P-Glycoprotein

(2016) Tip W. Loo et al.   BIOCHEMISTRY

P-glycoprotein and membrane roles in multidrug resistance

(2015) Ricardo J Ferreira et al.   Future Medicinal Chemistry

The Transmission Interfaces Contribute Asymmetrically to the Assembly and Activity of Human P-glycoprotein

(2015) Tip W. Loo et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Mapping the Binding Site of the Inhibitor Tariquidar That Stabilizes the First Transmembrane Domain of P-glycoprotein

(2015) Tip W. Loo et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Do Drugs Have Access to the P-Glycoprotein Drug-Binding Pocket through Gates?

(2015) Ricardo J. Ferreira et al.   Journal of Chemical Theory and Computation

Do adsorbed drugs onto P-glycoprotein influence its efflux capability?

(2015) Ricardo J. Ferreira et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tariquidar inhibits P-glycoprotein drug efflux but activates ATPase activity by blocking transition to an open conformation

(2014) Tip W. Loo et al.   BIOCHEMICAL PHARMACOLOGY

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Euphorbia and Momordica metabolites for overcoming multidrug resistance

(2014) Maria-José U. Ferreira et al.   PHYTOCHEMISTRY REVIEWS

Reversing cancer multidrug resistance: insights into the efflux by ABC transports from in silico studies

(2014) Ricardo J. Ferreira et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

g_contacts: Fast contact search in bio-molecular ensemble data

(2013) Christian Blau et al.   COMPUTER PHYSICS COMMUNICATIONS

Locking Intracellular Helices 2 and 3 Together Inactivates Human P-glycoprotein

(2013) Tip W. Loo et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Molecular Docking Characterizes Substrate-Binding Sites and Efflux Modulation Mechanisms within P-Glycoprotein.

(2013) Ricardo J. Ferreira et al.   Journal of Chemical Information and Modeling

Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and Proteins

(2013) Maria M. Reif et al.   Journal of Chemical Theory and Computation

Insights on P-Glycoprotein’s Efflux Mechanism Obtained by Molecular Dynamics Simulations

(2012) Ricardo J. Ferreira et al.   Journal of Chemical Theory and Computation

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

(2011) Nathan Schmid et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Drug Combination Studies and Their Synergy Quantification Using the Chou-Talalay Method

(2010) T.-C. Chou   CANCER RESEARCH

Identification of an ABCB/P-glycoprotein-specific Inhibitor of Auxin Transport by Chemical Genomics

(2010) Jun-Young Kim et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Practical Considerations for Building GROMOS-Compatible Small-Molecule Topologies

(2010) Justin A. Lemkul et al.   Journal of Chemical Information and Modeling

P-glycoprotein substrate transport assessed by comparing cellular and vesicular ATPase activity

(2009) Pierluigi Nervi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

ABC Efflux Pump-Based Resistance to Chemotherapy Drugs

(2009) Paul D. W. Eckford et al.   CHEMICAL REVIEWS

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure of P-Glycoprotein Reveals a Molecular Basis for Poly-Specific Drug Binding

(2009) S. G. Aller et al.   SCIENCE