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

Homology modelling of human P-glycoprotein

(2015) L. Domicevica et al.   BIOCHEMICAL SOCIETY TRANSACTIONS

Cytotoxic and multidrug resistance reversal activities of novel 1,4-dihydropyridines against human cancer cells

(2015) Farnaz Shekari et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Inhibitors of Alzheimer’s BACE-1 with 3,5-bis-N-(aryl/heteroaryl) carbamoyl-4-aryl-1,4-dihydropyridine structure

(2014) Ramin Miri et al.   ARCHIVES OF PHARMACAL RESEARCH

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

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

On the Origin of Large Flexibility of P-glycoprotein in the Inward-facing State

(2013) Po-Chao Wen et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Discovery of Rho-kinase inhibitors by docking-based virtual screening

(2013) Mingyun Shen et al.   Molecular BioSystems

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

The flexibility of P-glycoprotein for its poly-specific drug binding from molecular dynamics simulations

(2012) Ming Liu et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

An Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes

(2012) Joakim P. M. Jämbeck et al.   Journal of Chemical Theory and Computation

Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements

(2012) Kyle A. Beauchamp et al.   Journal of Chemical Theory and Computation

Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations

(2012) Mingyun Shen et al.   Molecular BioSystems

Synthesis and biological evaluation of some novel N-aryl-1,4-dihydropyridines as potential antitubercular agents

(2011) Amit R. Trivedi et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments

(2011) Enguerran Vanquelef et al.   NUCLEIC ACIDS RESEARCH

Synthesis and calcium channel antagonist activity of novel 1,4-dihydropyridine derivatives possessing 4-pyrone moieties

(2010) Aziz Shahrisa et al.   MEDICINAL CHEMISTRY RESEARCH

ABC Pumps and Their Role in Active Drug Transport

(2009) Nicola Colabufo et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Dihydropyridines: evaluation of their current and future pharmacological applications

(2009) Najmeh Edraki et al.   DRUG DISCOVERY TODAY

Synthesis and antitubercular activity of novel 4-substituted imidazolyl-2,6-dimethyl-N3,N5-bisaryl-1,4-dihydropyridine-3,5-dicarboxamides

(2009) Afshin Fassihi et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

(2009) S. G. Aller et al.   SCIENCE

Dihydropyridines and atypical MDR: A novel perspective of designing general reversal agents for both typical and atypical MDR

(2008) Ramin Miri et al.   BIOORGANIC & MEDICINAL CHEMISTRY