Cell, Gene and Therapy Journal

Peer-reviewed multi-disciplinary and Open Access journal accepts scientifically rigorous research, regardless of novelty

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In silico prediction of structural characteristics profile of ω- conotoxins family; the effect of critical human pathologic temperatures

Khalili Hadad Babak*1
1Dept. of Biological Sciences, Faculty of Sciences, Islamic Azad University, Roudehen Branch, Roudehen, Iran

Conotoxins are neurotoxic peptides synthesized by marine cone snail. They have high potential as pharmaceutical agents, particularly as analgesics for the treatment of neuropathic pain. Well-defined ω-conotoxin family members are GVIA, GVIB, GVIC, MVIIA, MVIIC and MVIID. Some are blockers of the neuromuscular junction and they block calcium channels, it is reasonable to do large-scale synthesis derivative of Conotoxin for pharmaceutical purposes. Because of the short length of the peptides, their synthesis is not hard, but the modifications to enhance the potency have not been successful up to now. The well known ω- conotoxin family (1TT3, 1TTK, 1DW5, 1CNN, 1OMG, 1MVI, 1DW4, 1MVJ, 2KM9 and 1FEO) crystallographic data were obtained from PDB data bank. VMD 1.8.2 was used to draw and analyze the Ramachandran plot after they were being simulated at critical physiologic and pathologic human body temperatures with Monte carlo method in MM+ force filed. The most stable structure in terms of potential energy probability was 1TT3. Except 1DW4 and 1DW5 which did not show any structural changes in terms of gyration radius, there were significant differences between crystallographic data, analyzed physiologic and pathologic structures of other PDB codes. This functionality will lead us toward drug designing new blocker drugs of Neuromascular junction by biologically inspired design drug technology.

Keywords : cone snail; ω- conotoxins; Ramachandran plot; radius of gyration; molecular dynamics; probability of potential energy.


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