Comparative protein modelling of metallothionein 1B protein acting as a potential chemoprotector against hepatic neoplasia.

ABSTRACT

Background and objectives: Primary liver cancer also called hepatocellular carcinoma or hepatoma is the fifth most common cancer in the world with a poor prognosis. An Indian medicinal plant Acanthus ilicifolius shows encouraging results in preventing liver cancer cells from progressing. The aqueous leaf extract (ALE) of the plant was substantially effective in preventing hepatic DNA alterations and sister-chromatid exchanges (a type of chromosomal damage) in tumor-bearing mice. The ALE treatment was able to limit liver metallothionein 1B expression, a potential marker for cell proliferation, and lengthen the mean survival of animals to a significant extent. The findings suggest that Acanthus ilicifolius may be used as a potential chemoprotector against hepatic neoplasia. Methods: The protein ID from Swissprot data base was selected for obtaining the description and function of the protein, its domains structure, post-translational modifications etc. BLAST analysis was performed to identify template protein sequence for metallothionein protein. The comparative modelling of the Metallothionein 1Bby different algorithms like Hidden Markov Model of homology modelling and multiple threading alignments and iterative alignments methods for Ab initio was performed by using the programs like Swiss Model, CPH Model, Wurst and I.TASSES respectively. Results: The obtained models were verified with structure validation programs like, PROCHEK & SAVS. Interpretation and Conclusions: Schrodinger was used for energy refinement of the model. Active site determination through CASTp and surface visualization by Molegro Virtual Docker suggests that this protein can act as a potential drug target.