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Online Journal of Bioinformatics ©
Volume 16 (3): 286-292, 2015.
Molecular modelling-docking cell surface receptor CD10 target for doxorubicin.
Deepshikha Mishra1, Vinay Kumar Singh2, Sunita Singh3, Gopeshwar Narayan1*
1Department of Molecular and Human Genetics; 2Centre for Bioinformatics, School of Biotechnology, 3Department of Zoology, Cancer Genetics Laboratory, Department of Molecular and Human Genetics, Banaras Hindu University, Varanasi , India.
Mishra D, Singh VK, Singh S, Narayan G, Molecular modelling-docking cell surface receptor CD10 target for doxorubicin, Onl J Bioinform., 16 (3): 286-292, 2015. Homology modelling and molecular docking was done to determine In Silico binding of doxorubicin to CD10. Crystal structure of human neutral endopeptidase was complexed with a hetero-aryl-alanine di-acid (PDB ID: 2YB9) simulated with RAMPAGE. Only 0.1% residues were outliers with 97.6% located in most favoured and 2.3% residues in allowed regions. Stereochemistry of CD10 protein model was confirmed by Ramachandran plots. Using discovery studio 3.0 PDB file of human neutral endopeptidase complexed with hetero-aryl-alanine di-acid, interacted with site residues Arg102, Phe106, Asp107, Arg110, Asn542, Ala543, His583, Glu584, His587, Glu646, Trp693, Gly695, Tyr697, His711, Gly714 and Arg717. For active site analysis 21 and 10 sites based on discovery studio 3.0 and Q-site finder were found. Results suggested that CD10 is a secondary target for doxorubicin and may share a common active binding site with curcumin.
Keywords: Doxorubicin, Curcumin, CD10, Cancer, Drug targets, Docking.