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Professor Vannajan Sanghiran Lee
Center of Theoretical and Computational Physics, Faculty of Science, University Malaya, Kuala Lumpur, Malaysia
Title of the talk: Molecular Dynamics Simulations and Structural Analysis of interactive area of C. perfrigens enterotoxin and Claudin-4: A step towards developing a vaccine candidate
Gastro-intestinal tract, having the widest surface area of human body (about 200 – 300 m2) is the ideal target for many exogenous pathogens. The most effective way for prevention against mucosal infection is to use oral vaccines. Oral vaccines possess many advantages including ease to use and invoke both mucosal and systemic immune response. However, the number of developed oral vaccines are quite humble because of the difficulty of delivery antigen into the gut lumen.To circumvent this issue, a novel strategy which target antigens to M cells (microfold cells), a minority cell located in the small intestine which plays a central role in the initiation of mucosal immune responses, is utilized by making a fusion protein consisting of an antigen with M cell specific ligand. Many microorganisms infiltrate body by targeting specific ligands on the apical surface of M cells, one of those are C. perfrigens enterotoxin (CPE) binds to Claudin-4, an integral membrane proteins that are components of the epithelial cell tight junctions. However, the utilization of whole C-terminal domain of this enterotoxin can affect the body (due to its toxic domain) as well as antigen in oral vaccines (due to its bulky dimension). Therefore, this study was aimed towards designing and computational analysis of interactive areas of peptides, which do not contain the toxic domain but retain specific binding capacity to M cells. In order to design such peptides it was imperative to study the interactions of C. perfrigens enterotoxin and Claudin-4 which was achieved by using the long time scale dynamics simulations with GPU accelerated molecular dynamics (MD) simulations in AMBER14 interactions which was further analysed by Molecular Mechanics–Poisson-Boltzmann Surface Area/Generalized Born Solvent Area (MM-PBSA/GBSA) of the MD trajectories.
Assoc. Prof. Dr. Vannajan Sanghiran Lee received her BSc (1994) in Chemistry from Chiang Mai University, Thailand and PhD (2001) in Pharmaceutical Sciences and Physical Chemistry from University of Missouri-Kansas City, USA under the scholarship from the Institute of Promotion and Development Science and Technology Project, Thailand. After that she received the Post Doctoral Scholarship (2002) from the Thailand Research Fund and worked at the Computational Chemistry Unit Cell (CCUC), Chulalongkorn University, Thailand. She is a founder for Computational Simulation and Modeling Laboratory (CSML) and works as a lecturer at the Department of Chemistry and Center for Innovation in Chemistry, Chiang Mai University, Chiang Mai, Thailand from 2001-2011. In 2010, she joined the school of pharmaceutical sciences, University Sains Malaysia as a visiting researcher. She presently works as a lecturer at Department of chemistry, University of Malaya and joins the Drug Design and Development Research and Computational Chemistry Research Group and serve as the deputy head of the Center of Theoretical and Computational Physics. Her present research interest includes computer-aided molecular modeling and computational chemistry using Molecular Dynamics (MD), Monte Carlo Simulations (MC) and Quantum Mechanics (QM) in diverse research and development ﬁelds such as biomolecular/material design.