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In Silico Molecular Docking of Marine Drugs Against Cancer Proteins

In Silico Molecular Docking of Marine Drugs Against Cancer Proteins At present, the criteria used to select optimal new anticancer drug candidates include inhibitors of cell proliferation, essential reaction and pathways in cancerous cells. In silico approach resulting in the identification of essential reactions and pathways spreads across several parts of metabolism. The aim of our study is to study the interaction of broad spectrum antibiotic squalamine and LAQ824 with 4 selected anticancer drug target enzymes in Silico molecular docking approach. The ligand squalamine showed minimum binding energy −6.88 kcal/mol with promyleocytic leukemia (PDB ID-1BOR) and −5.68 kcal/mol with estrogen related receptor α (PDB ID-1XB7). Similarly, the compound LAQ824 showed minimum binding energy -6.77 kcal/mol with BRCA2 (PDB ID-1NOW). The compound squalamine interacted with several amino acid residues, of which glutamate was found to be common among all the target enzymes for protein and hydrogen bond formation. Likewise, lysine was found to be common among all the target enzymes for protein and hydrogen bond formation with LAQ824. Results of our study suggested that molecular docking approach could be a potential tool to identify the hydrogen bond interactions and the molecular mechanisms of diseases. It was concluded that squalamine and LAQ824 ligands would be of potent drug targets to treat various cancers based on the docking approach. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Advances in Chemical Science Science and Engineering Publishing Company

In Silico Molecular Docking of Marine Drugs Against Cancer Proteins

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Publisher
Science and Engineering Publishing Company
Copyright
Science and Engineering Publishing Company
ISSN
2326-5728
eISSN
2326-5744

Abstract

At present, the criteria used to select optimal new anticancer drug candidates include inhibitors of cell proliferation, essential reaction and pathways in cancerous cells. In silico approach resulting in the identification of essential reactions and pathways spreads across several parts of metabolism. The aim of our study is to study the interaction of broad spectrum antibiotic squalamine and LAQ824 with 4 selected anticancer drug target enzymes in Silico molecular docking approach. The ligand squalamine showed minimum binding energy −6.88 kcal/mol with promyleocytic leukemia (PDB ID-1BOR) and −5.68 kcal/mol with estrogen related receptor α (PDB ID-1XB7). Similarly, the compound LAQ824 showed minimum binding energy -6.77 kcal/mol with BRCA2 (PDB ID-1NOW). The compound squalamine interacted with several amino acid residues, of which glutamate was found to be common among all the target enzymes for protein and hydrogen bond formation. Likewise, lysine was found to be common among all the target enzymes for protein and hydrogen bond formation with LAQ824. Results of our study suggested that molecular docking approach could be a potential tool to identify the hydrogen bond interactions and the molecular mechanisms of diseases. It was concluded that squalamine and LAQ824 ligands would be of potent drug targets to treat various cancers based on the docking approach.

Journal

Advances in Chemical Science – Science and Engineering Publishing Company

Published: Jun 1, 2013

Keywords: Molecular Docking, Squealing; LAQ824; Cancer Proteins

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