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OJBTM
Online Journal of Bioinformatics ©
Volume 17(2):80-95, 2016.
J. Tilak Vijay, Kandimalla Vivek Babu, A
Uma
Centre for Biotechnology,
Institute of Science and Technology, Jawaharlal Nehru Technological University
Hyderabad
ABSTRACT
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.