Bioinformatics Approach to understand and Exploit the Potential of Lipases

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Growing knowledge and application of lipases in industries have prioritized the necessity to develop lipases with better stability and substrate specificity. In therapeutics, these enzymes can also be good drug targets against pandemic diseases that rely on host pathogen interactions. A thorough literature review indicated that among the large number of lipases, only few species have been shown to have adequate stability and biosynthetic capabilities for routine use in industries. Thus lipases still require further attention and holistic understanding. Moreover databases emphasizing the applications dedicated to triacylglycerol acylhydrolases (E.C; a key lipase) are need of the hour. Furthermore, there is also need for a more comprehensive database with specific tool that can classify uncharacterized lipases into sub-families so that their functional characteristics along with phylogeny can be indicated and compared to known ones. The proposed work discusses about the efforts made to understand and exploit the lipases with help of integrated bioinformatics approaches. The creation of database for triacylglycerol acylhydrolases (TLDB) implemented with non-alignment based methodology for sub-family classification distinguishes our database from existing ones. A sequence-based workflow has been implemented to identify subfamily and conserved patterns of new lipase(s). Key research areas identified from our TLDB were: (i) identification and betterment of lipases with industrial potential and (ii) exploiting lipases as drug targets to combat diseases. Bioinformatics analysis on the representative lipases chosen from our database has led to the identification of respective mutagenesis hotspots. The in silico mutants of representative lipases have been validated through molecular dynamics simulations and found with improved structural stability, thereby suitable for their use in industrial applications. This opens up several possibilities to rationally engineer the lipases. The other significant sub-family ascertained in TLDB were lipases from pathogenic source. This urged us to pinpoint and recognize the lipases as drug targets to combat infectious diseases.
Supervisors: Sanjukta Patra and Vikash Kumar Dubey