Title:Molecular Docking and Dynamics Simulation of Vibrio anguillarum Aspartate Semialdehyde Dehydrogenase with Natural Product Caulerpin
Volume: 13
Issue: 3
Author(s): Parasuraman Aiya Subramani, Radha Mahendran and Rajamani Dinakaran Michael
Affiliation:
Keywords:
Aquaculture; aspartate semialdehyde dehydrogenase, molecular dynamics simulations, molecular modelling, vibrio
anguillarum, caulerpin.
Abstract: Aquaculture is currently the source of at least 50% of fish consumed
worldwide. Microbes pose an immense threat to present day aquaculture industry.
Vibrio anguillarum is one of the causative agents of large scale mortality of cultured
marine fishes, especially Asian sea bass (Latescalcarifer). Antibiotic usage to control
infection and diseases in aquaculture is the most prevalent choice due to their inexpensiveness
and ease of administration. Aspartate β-semialdehyde dehydrogenase (ASADH) is the seminal enzyme involved
in the biosynthesis of amino acids including lysine, methionine and threonine. ASADH is found only in microbes and
plants, thus making it a hot target for antibiotic drug design and development. Caulerpin is an emerging drug with excellent
antiviral, anti-bacterial, cytotoxic and anti-cancer activities. In this study, we used in silicoapproach to test the efficacy
of caulerpin against V. anguillarum ASADH (VA). We modelled 3-D structure of VA and docked it with caulerpin.
Docking results show that caulerpin binds VA with a high binding energy (-8.5kcal/mol). Molecular dynamics simulations
support enzyme inhibitor interactions as evidenced by the RMSD diagrams. We also propose that caulerpin can be used as
antibiotic against other microbes considering the homology of ASADH sequence shared among them.
