scholarly journals Homology Modeling of P-glycoprotein for Detecting Remote Protein Homologies

2012 ◽  
Vol 38 ◽  
pp. 1778-1782
Author(s):  
Anurag Pal ◽  
Debahuti Mishra ◽  
Shruti Mishra ◽  
Sandeep Kumar Satapathy
Keyword(s):  
Homology Modeling ◽  
P Glycoprotein

Homology modeling and binding site assessment of the human P-glycoprotein

2011 ◽  
Vol 3 (3) ◽  
pp. 297-307 ◽  
Author(s):  
Ákos Tarcsay ◽  
György M Keserű
Keyword(s):  
Homology Modeling ◽  
Binding Site ◽  
Site Assessment ◽  
P Glycoprotein

An atomic detail model for the human ATP binding cassette transporter P‐glycoprotein derived from disulphide cross‐ linking and homology modeling

2003 ◽  
Vol 17 (15) ◽  
pp. 2287-2289 ◽  
Author(s):  
Daniella R. Stenham ◽  
Jeff D. Campbell ◽  
Mark S.P. Sansom ◽  
Christopher F. Higgins ◽  
Ian D. Kerr ◽  
...  
Keyword(s):  
Homology Modeling ◽  
Cross Linking ◽  
Atp Binding ◽  
Atp Binding Cassette Transporter ◽  
P Glycoprotein ◽  
Atp Binding Cassette

scholarly journals Homology modeling and substrate binding studies of human P-glycoprotein

2017 ◽  
Vol 44 (2) ◽  
pp. 96-107
Author(s):  
Jutarat Pimthon ◽  
Rawinsiwat Dechaanontasup ◽  
Chanapa Ratanapiphop ◽  
Chalanrat Phromprasert
Keyword(s):  
Homology Modeling ◽  
Substrate Binding ◽  
Binding Studies ◽  
P Glycoprotein

scholarly journals Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies

2020 ◽  
Vol 21 (11) ◽  
pp. 4058 ◽  
Author(s):  
Liadys Mora Lagares ◽  
Nikola Minovski ◽  
Ana Yisel Caballero Alfonso ◽  
Emilio Benfenati ◽  
Sara Wellens ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Homology Modeling ◽  
In Silico ◽  
Efflux Pump ◽  
Transmembrane Protein ◽  
Homology Model ◽  
Scoring Functions ◽  
P Glycoprotein ◽  
Ranking Scheme ◽  
Docking Calculations

The ABCB1 transporter also known as P-glycoprotein (P-gp) is a transmembrane protein belonging to the ATP binding cassette super-family of transporters; it is a xenobiotic efflux pump that limits intracellular drug accumulation by pumping the compounds out of cells. P-gp contributes to a decrease of toxicity and possesses broad substrate specificity. It is involved in the failure of numerous anticancer and antiviral chemotherapies due to the multidrug resistance (MDR) phenomenon, where it removes the chemotherapeutics out of the targeted cells. Understanding the details of the ligand–P-gp interaction is therefore crucial for the development of drugs that might overcome the MRD phenomenon and for obtaining a more effective prediction of the toxicity of certain compounds. In this work, an in silico modeling was performed using homology modeling and molecular docking methods with the aim of better understanding the ligand–P-gp interactions. Based on different mouse P-gp structural templates from the PDB repository, a 3D model of the human P-gp (hP-gp) was constructed by means of protein homology modeling. The homology model was then used to perform molecular docking calculations on a set of thirteen compounds, including some well-known compounds that interact with P-gp as substrates, inhibitors, or both. The sum of ranking differences (SRD) was employed for the comparison of the different scoring functions used in the docking calculations. A consensus-ranking scheme was employed for the selection of the top-ranked pose for each docked ligand. The docking results showed that a high number of π interactions, mainly π–sigma, π–alkyl, and π–π type of interactions, together with the simultaneous presence of hydrogen bond interactions contribute to the stability of the ligand–protein complex in the binding site. It was also observed that some interacting residues in hP-gp are the same when compared to those observed in a co-crystallized ligand (PBDE-100) with mouse P-gp (PDB ID: 4XWK). Our in silico approach is consistent with available experimental results regarding P-gp efflux transport assay; therefore it could be useful in the prediction of the role of new compounds in systemic toxicity.

scholarly journals Homology modeling and structural analysis of human P-glycoprotein

2012 ◽  
Vol 8 (22) ◽  
pp. 1066-1074 ◽  
Author(s):  
Hideaki Yamaguchi ◽  
◽  
Yumi Kidachi ◽  
Katsuyoshi Kamiie ◽  
Toshiro Noshita ◽  
...  
Keyword(s):  
Structural Analysis ◽  
Homology Modeling ◽  
P Glycoprotein

Identifying redox-sensitive extra-chloroplastic enzymes by homology modeling

2000 ◽  
Vol 110 (3) ◽  
pp. 296-302
Author(s):  
Louise E. Anderson ◽  
Alex Dong Li ◽  
Elizabeth H. Muslin ◽  
Marianne Schiffer ◽  
Fred J. Stevens
Keyword(s):  
Homology Modeling

Pharmacogenetics of Clozapine: In Vivo Role of Cytochrome P450 Isoforms and P-Glycoprotein

2008 ◽  
Vol 41 (05) ◽  
Author(s):  
E Jaquenoud-Sirot ◽  
B Knezevic ◽  
G Perla Morena ◽  
P Baumann ◽  
CB Eap
Keyword(s):  
Cytochrome P450 ◽  
P Glycoprotein ◽  
Cytochrome P450 Isoforms
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