Molecular docking approach to locate the potent anti-leishmanial agent
Journal Title: Journal of Pharmacy Research - Year 2011, Vol 4, Issue 7
Abstract
Leishmaniasis represents endemic infections that occur predominantly in tropical and subtropical regions, caused by Leishmania protozoan parasites and transmitted via the bite of several species of phlebotomine sandflies. They cause visceral leishmaniasis, cutaneous leishmaniasis, mucocutaneous leishmaniasis or diffuse cutaneous leishmaniasis depending on different Leishmania species. Lanosterol 14a-demethylase (CYP51) is a key enzyme involved in the biotransformation of lanosterol to ergosterol which one of the major constituents of Leishmania species promastigote membranes. In the present study, molecular docking simulations were performed to understand the inhibitory mechanism of a series of compounds and their structural analogs towards CYP51. Mainly azoles had shown maximum docking score against the enzyme with score 6798 which is most efficient in comparison to the presently used inhibitors. A comparative study on the sensitivity of our drugs towards inhibition of Lanosterol 14a-demethylase in humans and the parasite was also carried out and considerably lower ACE values were obtained in case of docking with enzyme from Leishmania parasite source than with the one from human hence indicating that drugs bind more spontaneously and more effectively to lanosterol 14a- demethylase of the parasite. Results of the study can provide an insight into the development of novel and more effective CYP51 inhibitors.
Authors and Affiliations
Deepak Kumar Jha, Likun Panda ,Sarika Rana, Devyani Samantarrai, Anand Anbarasu*
Keywords
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