In Silico Prediction of P-glycoprotein Binding: Insights from Molecular Docking Studies

Design, synthesis, biological evaluation, molecular docking and QSAR studies of 2,4-dimethylacridones as anticancer agents

(2017) Manikanta Murahari et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Structure−activity relationship study of novel 2-aminobenzofuran derivatives as P-glycoprotein inhibitors

(2017) Chien-Yu Chen et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

A new model of flavonoids affinity towards P-glycoprotein: genetic algorithm-support vector machine with features selected by a modified particle swarm optimization algorithm

(2016) Ying Cui et al.   ARCHIVES OF PHARMACAL RESEARCH

Isolation and Structure Elucidation, Molecular Docking Studies of Screlotiumol from Soil Borne Fungi Screlotium rolfsii and their Reversal of Multidrug Resistance in Mouse Lymphoma Cells

(2016) Bashir Ahmad et al.   Asian Pacific Journal of Cancer Prevention

Interactions of human P-glycoprotein transport substrates and inhibitors at the drug binding domain: Functional and molecular docking analyses

(2016) Onat Kadioglu et al.   BIOCHEMICAL PHARMACOLOGY

Structure–activity relationships of dibenzoylhydrazines for the inhibition of P-glycoprotein-mediated quinidine transport

(2016) Ken-ichi Miyata et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Ligand-based modeling of diverse aryalkylamines yields new potent P-glycoprotein inhibitors

(2016) Dana A. AlQudah et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds

(2016) Trieu-Du Ngo et al.   MOLECULAR DIVERSITY

Mechanistic diversity in ATP-binding cassette (ABC) transporters

(2016) Kaspar P Locher   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Mechanistic diversity in ATP-binding cassette (ABC) transporters

(2016) Kaspar P Locher   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Multidrug Resistance Reversal Effects of Aminated Thioxanthones and Interaction with Cytochrome P450 3A4

(2016) Andreia Palmeira et al.   JOURNAL OF PHARMACY AND PHARMACEUTICAL SCIENCES

Prediction of drug–ABC-transporter interaction — Recent advances and future challenges

(2015) Floriane Montanari et al.   ADVANCED DRUG DELIVERY REVIEWS

Homology modelling and molecular docking of MDR1 with chemotherapeutic agents in non-small cell lung cancer

(2015) Syed Subhani et al.   BIOMEDICINE & PHARMACOTHERAPY

Improvements, trends, and new ideas in molecular docking: 2012-2013 in review

(2015) Elizabeth Yuriev et al.   JOURNAL OF MOLECULAR RECOGNITION

Activity of the dietary flavonoid, apigenin, against multidrug-resistant tumor cells as determined by pharmacogenomics and molecular docking

(2015) Mohamed Saeed et al.   JOURNAL OF NUTRITIONAL BIOCHEMISTRY

Inhibitory Effects of Neochamaejasmin B on P-Glycoprotein in MDCK-hMDR1 Cells and Molecular Docking of NCB Binding in P-Glycoprotein

(2015) Lanying Pan et al.   MOLECULES

Molecular Docking and Structure-Based Drug Design Strategies

(2015) Leonardo Ferreira et al.   MOLECULES

Modulation of P-glycoprotein efflux pump: induction and activation as a therapeutic strategy

(2015) Renata Silva et al.   PHARMACOLOGY & THERAPEUTICS

Snapshots of ligand entry, malleable binding and induced helical movement in P-glycoprotein

(2015) Paul Szewczyk et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Induction and activation of P-glycoprotein by dihydroxylated xanthones protect against the cytotoxicity of the P-glycoprotein substrate paraquat

(2014) Renata Silva et al.   ARCHIVES OF TOXICOLOGY

Synthesis, cytotoxic study and docking based multidrug resistance modulator potential analysis of 2-(9-oxoacridin-10(9H)-yl)-N-phenyl acetamides

(2014) Rajesh Kumar et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The ability of molecular docking to unravel the controversy and challenges related to P-glycoprotein—a well-known, yet poorly understood drug transporter

(2014) Maen Zeino et al.   INVESTIGATIONAL NEW DRUGS

Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein

(2014) Pablo H. Palestro et al.   Biomed Research International

Molecular docking and P-glycoprotein inhibitory activity of Flavonoids

(2014) Jayasimha Rayalu Daddam et al.   Interdisciplinary Sciences-Computational Life Sciences

Understanding polyspecificity within the substrate-binding cavity of the human multidrug resistance P-glycoprotein

(2013) Lorena Martinez et al.   FEBS Journal

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

Ligand and Structure-Based Classification Models for Prediction of P-Glycoprotein Inhibitors

(2013) Freya Klepsch et al.   Journal of Chemical Information and Modeling

2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3,4b][1,4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein

(2013) Ishrat Jabeen et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Combined QSAR and molecule docking studies on predicting P-glycoprotein inhibitors

(2013) Wen Tan et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Development of Novel Rifampicin-Derived P-Glycoprotein Activators/Inducers. Synthesis, In Silico Analysis and Application in the RBE4 Cell Model, Using Paraquat as Substrate

(2013) Vânia Vilas-Boas et al.   PLoS One

Structures of P-glycoprotein reveal its conformational flexibility and an epitope on the nucleotide-binding domain

(2013) A. B. Ward et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Refined structures of mouse P-glycoprotein

(2013) Jingzhi Li et al.   PROTEIN SCIENCE

Mechanisms of P-gp inhibition and effects on membrane fluidity of a new rifampicin derivative, 1,8-dibenzoyl-rifampicin

(2013) Vânia Vilas-Boas et al.   TOXICOLOGY LETTERS

Structure-activity relationships andin silicomodels of P-glycoprotein (ABCB1) inhibitors

(2013) Hongming Liu et al.   XENOBIOTICA

Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review

(2012) Tiejun Cheng et al.   AAPS Journal

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

Structure and Ligand-based Design of P-glycoprotein Inhibitors: A Historical Perspective

(2012) Andreia Palmeira et al.   CURRENT PHARMACEUTICAL DESIGN

QSAR studies of macrocyclic diterpenes with P-glycoprotein inhibitory activity

(2012) Inês J. Sousa et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

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

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

Structure–Activity Relationships, Ligand Efficiency, and Lipophilic Efficiency Profiles of Benzophenone-Type Inhibitors of the Multidrug Transporter P-Glycoprotein

(2012) Ishrat Jabeen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Crystal structure of the multidrug transporter P-glycoprotein from Caenorhabditis elegans

(2012) Mi Sun Jin et al.   NATURE

Computational models for predicting substrates or inhibitors of P-glycoprotein

(2011) Lei Chen et al.   DRUG DISCOVERY TODAY

Docking and 3D-QSAR (quantitative structure activity relationship) studies of flavones, the potent inhibitors of p-glycoprotein targeting the nucleotide binding domain

(2011) Gugan Kothandan et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Toward a Better Pharmacophore Description of P-Glycoprotein Modulators, Based on Macrocyclic Diterpenes fromEuphorbiaSpecies

(2011) Ricardo J. Ferreira et al.   Journal of Chemical Information and Modeling

Predicting P-Glycoprotein-Mediated Drug Transport Based On Support Vector Machine and Three-Dimensional Crystal Structure of P-glycoprotein

(2011) Zsolt Bikadi et al.   PLoS One

Exhaustive Sampling of Docking Poses Reveals Binding Hypotheses for Propafenone Type Inhibitors of P-Glycoprotein

(2011) Freya Klepsch et al.   PLoS Computational Biology

Predicting Binding to P-Glycoprotein by Flexible Receptor Docking

(2011) Elena Dolghih et al.   PLoS Computational Biology

Probing the stereoselectivity of P-glycoprotein—synthesis, biological activity and ligand docking studies of a set of enantiopure benzopyrano[3,4-b][1,4]oxazines

(2010) Ishrat Jabeen et al.   CHEMICAL COMMUNICATIONS

Substrates, Inhibitors and Activators of P-glycoprotein: Candidates for Radiolabeling and Imaging Perspectives

(2010) Nicola A. Colabufo et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Characteristics of compounds that cross the blood-brain barrier

(2009) William A Banks   BMC Neurology

ABC Efflux Pump-Based Resistance to Chemotherapy Drugs

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

Combined Pharmacophore Modeling, Docking, and 3D QSAR Studies of ABCB1 and ABCC1 Transporter Inhibitors

(2009) Ilza K. Pajeva et al.   ChemMedChem

Perspectives of P-Glycoprotein Modulating Agents in Oncology and Neurodegenerative Diseases: Pharmaceutical, Biological, and Diagnostic Potentials

(2009) Nicola Antonio Colabufo et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

(2009) S. G. Aller et al.   SCIENCE

Molecular models of human P-glycoprotein in two different catalytic states

(2009) Jean-Paul Becker et al.   BMC STRUCTURAL BIOLOGY

Structural insights into ABC transporter mechanism

(2008) Michael L Oldham et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

The role of ABC transporters in drug absorption, distribution, metabolism, excretion and toxicity (ADME–Tox)

(2008) Gergely Szakács et al.   DRUG DISCOVERY TODAY

In silicoprediction of substrate properties for ABC-multidrug transporters

(2008) Michael A Demel et al.   Expert Opinion on Drug Metabolism & Toxicology

A review on the impact of P-glycoprotein on the penetration of drugs into the brain. Focus on psychotropic drugs

(2007) Kristian Linnet et al.   EUROPEAN NEUROPSYCHOPHARMACOLOGY