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

In vivo FRET analyses reveal a role of ATP hydrolysis–associated conformational changes in human P-glycoprotein

(2020) Ryota Futamata et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Conversion of chemical to mechanical energy by the nucleotide binding domains of ABCB1

(2020) Dániel Szöllősi et al.   Scientific Reports

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

(2019) Amer Alam et al.   SCIENCE

Synthesis, in silico and in vitro studies of new 1,4-dihydropiridine derivatives for antitumor and P-glycoprotein inhibitory activity

(2019) Shirin Mollazadeh et al.   BIOORGANIC CHEMISTRY

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

Synthesis and DFT Study on Hantzsch Reaction to Produce Asymmetrical Compounds of 1,4-Dihydropyridine Derivatives for P-Glycoprotein Inhibition as Anticancer Agent

(2018) Shirin Mollazadeh et al.   Recent Patents on Anti-Cancer Drug Discovery

Molecular structure of human P-glycoprotein in the ATP-bound, outward-facing conformation

(2018) Youngjin Kim et al.   SCIENCE

Structural and functional aspects of P-glycoprotein and its inhibitors

(2018) Shirin Mollazadeh et al.   LIFE SCIENCES

Cytochrome P450 and P-Glycoprotein-Mediated Interactions Involving African Herbs Indicated for Common Noncommunicable Diseases

(2017) Gregory Ondieki et al.   Evidence-based Complementary and Alternative Medicine

Molecular dynamics simulation and molecular docking studies of 1,4-Dihydropyridines as P-glycoprotein’s allosteric inhibitors

(2017) Omolbanin Shahraki et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Docking and QSAR studies of 1,4-Dihydropyridine derivatives as anticancer agent

(2017) Shirin Mollazadeh et al.   Recent Patents on Anti-Cancer Drug Discovery

Tetrahydroquinolinone derivatives as potent P-glycoprotein inhibitors: design, synthesis, biological evaluation and molecular docking analysis

(2017) S. Ranjbar et al.   MedChemComm

About P-glycoprotein: a new drugable domain is emerging from structural data

(2017) Ricardo J. Ferreira et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Drug–protein hydrogen bonds govern the inhibition of the ATP hydrolysis of the multidrug transporter P-glycoprotein

(2016) Eduardo E. Chufan et al.   BIOCHEMICAL PHARMACOLOGY

Optimizing the macrocyclic diterpenic core toward the reversal of multidrug resistance in cancer

(2016) Rafael Baptista et al.   Future Medicinal Chemistry

Multiple Drug Transport Pathways through Human P-Glycoprotein

(2015) James W. McCormick 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

Identification of Possible Binding Sites for Morphine and Nicardipine on the Multidrug Transporter P-Glycoprotein Using Umbrella Sampling Techniques

(2015) Nandhitha Subramanian et al.   Journal of Chemical Information and Modeling

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

Equilibrated Atomic Models of Outward-Facing P-glycoprotein and Effect of ATP Binding on Structural Dynamics

(2015) Lurong Pan et al.   Scientific Reports

Translocation mechanism of P-glycoprotein and conformational changes occurring at drug-binding site: Insights from multi-targeted molecular dynamics

(2014) Rameshwar Prajapati et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

The central cavity of ABCB1 undergoes alternating access during ATP hydrolysis

(2014) Jessica H. van Wonderen et al.   FEBS Journal

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

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

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

Fluorescent probes of the isoxazole–dihydropyridine scaffold: MDR-1 binding and homology model

(2013) Monika I. Szabon-Watola et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

g_contacts: Fast contact search in bio-molecular ensemble data

(2013) Christian Blau et al.   COMPUTER PHYSICS COMMUNICATIONS

A flexible algorithm for calculating pair interactions on SIMD architectures

(2013) Szilárd Páll 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

Human P-glycoprotein Contains a Greasy Ball-and-Socket Joint at the Second Transmission Interface

(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

Novel Structurally Varied N-Alkyl 1,4-Dihydropyridines as ABCB1 Inhibitors: Structure-Activity Relationships, Biological Activity and First Bioanalytical Evaluation

(2013) Andreas Hilgeroth et al.   Medicinal Chemistry

Refined structures of mouse P-glycoprotein

(2013) Jingzhi Li et al.   PROTEIN SCIENCE

Catalytic Transitions in the Human MDR1 P-Glycoprotein Drug Binding Sites

(2012) John G. Wise   BIOCHEMISTRY

Development of small-molecule P-gp inhibitors of the N-benzyl 1,4-dihydropyridine type: Novel aspects in SAR and bioanalytical evaluation of multidrug resistance (MDR) reversal properties

(2012) Christiane Baumert et al.   BIOORGANIC & MEDICINAL CHEMISTRY

How hydrogen bonds impact P-glycoprotein transport and permeability

(2012) Prashant V. Desai et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Three Decades of P-gp Inhibitors: Skimming Through Several Generations and Scaffolds

(2012) A. Palmeira et al.   CURRENT MEDICINAL CHEMISTRY

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

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

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

ATP hydrolysis at one of the two sites in ABC transporters initiates transport related conformational transitions

(2011) Gergely Gyimesi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Characterization of an Asymmetric Occluded State of P-glycoprotein with Two Bound Nucleotides

(2010) Alena Siarheyeva et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

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

ABC Efflux Pump-Based Resistance to Chemotherapy Drugs

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

On the Validation of Molecular Dynamics Simulations of Saturated andcis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment

(2009) David Poger et al.   Journal of Chemical Theory and Computation

A new force field for simulating phosphatidylcholine bilayers

(2009) David Poger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Arginines in the First Transmembrane Segment Promote Maturation of a P-glycoprotein Processing Mutant by Hydrogen Bond Interactions with Tyrosines in Transmembrane Segment 11

(2008) Tip W. Loo et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation

ABC multidrug transporters: structure, function and role in chemoresistance

(2007) Frances J Sharom   PHARMACOGENOMICS