Background: The unsatisfactory treatment options for Visceral Leishmaniasis
(VL), need identification of new drug targets. Among natural products, Alkaloids
have been proved to be highly effective against number of diseases. In Leishmania,
UDP-galactopyranosemutase (UGM) is a critical enzyme required for cell
wall synthesis and thus a drug target for structure based drug designing against L.
Objective: The aim was to build the homology model of UDP galactopyransemutase
and investigate the interaction of selected alkaloids with this modeled UDP galactopyranosemutase
by molecular docking.
Methodology: Since no crystal structure record has been found with this protein, a
homology modeling was performed and a three dimensional structure of L. donovani
UGM was created using MODELLER v9.9, structure quality was validated using
PROCHECK and QMEAN programs which confirms that the structure is reliable.
Further Molecular docking was performed with previously reported15 alkaloids.
Results: It was found that Protopine with a binding energy of -12.39Kcal/mole, binds
at Flavin adenine dinucleotide (FAD) biding site.
Conclusion: It was concluded that Protopine, an alkaloid could interrupt the functional
aspect of L. donovani UGM and thus may be useful for drug designing studies.
These finding would contribute to the understanding of the effect of drug on the parasite.