Yuki Kawaguchi1, Yohei Tatematsu2, Atsushi Tabata3, Hideaki Nagamune3, Kazuto Ohkura4. 1. Faculty of Pharmaceutical Sciences, Chiba Institute of Science, Chiba, Japan. 2. Faculty of Pharmaceutical Sciences, Suzuka University of Medical Science, Mie, Japan. 3. Department of Life System, Institute of Technology and Science, University of Tokushima Graduate School, Tokushima, Japan. 4. Faculty of Pharmaceutical Sciences, Chiba Institute of Science, Chiba, Japan Faculty of Pharmaceutical Sciences, Suzuka University of Medical Science, Mie, Japan kohkura@suzuka-u.ac.jp.
Abstract
BACKGROUND/AIM: Cardiotoxin (CT) is a well-known cell lytic protein and has been purified from cobra venom. Cardiotoxin-like basic protein (CLBP) has two amino acid insertions and does not exhibit cell lytic activity. The molecular features of these CT family proteins were examined in the present study using molecular modeling and molecular simulation techniques. MATERIALS AND METHODS: Molecular models of CT and CLBP were constructed based on the X-ray data of Naja mossambica mossambica CT VII4 (Protein Data Bank ID: 1CDT). The structural features of these models were examined using molecular orbital and electrostatic potential parameters. RESULTS: The stereo-hydrophobicities and molecular torsions of CT and CLBP, which are indexes of structural features, were similar. Electrostatic potential fields (ESP) differed between CT and CLBP and this was considered one of the critical factors in molecular titer. CONCLUSION: The distribution of ESP fields may affect the cytolytic activity of the CT family. Copyright
BACKGROUND/AIM: Cardiotoxin (CT) is a well-known cell lytic protein and has been purified from cobra venom. Cardiotoxin-like basic protein (CLBP) has two amino acid insertions and does not exhibit cell lytic activity. The molecular features of these CT family proteins were examined in the present study using molecular modeling and molecular simulation techniques. MATERIALS AND METHODS: Molecular models of CT and CLBP were constructed based on the X-ray data of Naja mossambica mossambica CT VII4 (Protein Data Bank ID: 1CDT). The structural features of these models were examined using molecular orbital and electrostatic potential parameters. RESULTS: The stereo-hydrophobicities and molecular torsions of CT and CLBP, which are indexes of structural features, were similar. Electrostatic potential fields (ESP) differed between CT and CLBP and this was considered one of the critical factors in molecular titer. CONCLUSION: The distribution of ESP fields may affect the cytolytic activity of the CT family. Copyright
Authors: Peter V Dubovskii; Kira M Dubova; Gleb Bourenkov; Vladislav G Starkov; Anastasia G Konshina; Roman G Efremov; Yuri N Utkin; Valeriya R Samygina Journal: Toxins (Basel) Date: 2022-02-18 Impact factor: 4.546