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Online Journal of Bioinformatics ©

Volume 17(2):80-95, 2016.

In silico dock-binding for anti-cancer oxadiazole derivatives.


J. Tilak Vijay, Kandimalla Vivek Babu, A Uma


Centre for Biotechnology, Institute of Science and Technology, Jawaharlal Nehru Technological University Hyderabad




Vijay JT, Babu KV, Uma A., In silico dock-binding for anti-cancer oxadiazole derivatives, Onl J Bioinform, 17(2):80-95, 2016.  1,3,4-oxadiazole derivatives are reported to possess anti-inflammatory, antitubercular, antifungal, and anticancer properties.  Oxadiazole derivatives were designed and evaluated for docking with cancer protein G-protein coupled estrogen receptor 1 using Open Eye software.  We  constructed a 3D model of G-protein coupled estrogen receptor 1 domain with SWISS-Model to obtain a refined model further assessed by PROCHECK.  A stable G-protein coupled estrogen receptor 1 was used for docking with 50 oxadiazole molecules of G-protein coupled estrogen receptor 1 antagonist. Docking results indicate that conserved amino-acid residues Human G-protein coupled estrogen receptor 1 could maintain functional conformation involved in donor substrate binding. TYR 98, LEU 147, TRP 148, VAL 149, ILE 150, PRO 151, ILE 152, TRP 155, PHE 180, MET 183, THR 184, ILE 187 affect hydrogen bonding with inhibitors. To the best of our knowledge PHE 180, MET 183 AND ILE 187 are conserved in this domain and may be important for structural integrity or maintaining hydrophobicity of the inhibitor-binding pocket. Docking revealed a high binding  value of -199.66K.Cal/mol for compound 39 but low -75.45 for compound 47.


Key words: Cancer, Oxadiazole, Modeling, Drug designing, Docking studies.