Author(s): Suresh Satpati 1, Parameswari Behera2 and Anshuman Dixit1*
The LipY enzyme is a 437 amino acid protein that belongs to hormone-sensitive lipase family and a sub member of PE-PGRS (Pro-Glu - polymorphic CG-repetitive sequences) family of proteins. The LipY function helps in survival and functioning of Mycobacterium tuberculosis and has been recognized as a target to prevent Mycobacterium tuberculosis infection. The degradation of triacylglycerol (TAG) helps in sustainability of LipY protein during dormant stage. It is the key receptor protein present in Mycobacterium tuberculosis. This catalytic feature of LipY enzyme protein was recognized as better target to prevent an individual from Mycobacterium tuberculosis infection. Since, no crystal structure is available in different protein databases. We have started our investigation by following systematic approach i.e. homology modeling, compound screening and molecular docking. The aim of this study is to screen out the molecules that have higher affinity to bind with residues present in LipY active site. In the current work, we report a systemic virtual screening for inhibitors of LipY using computational approaches viz. homology modeling, shape based screening, molecular docking and fingerprint based clustering. We have identified some compounds that have shown good binding with LipY active site. The identified compounds were clustered to identify diverse leads.