COUMARIN ANALOGUES AS A POTENTIAL INHIBITOR OF LEISHMANIASIS: A MULTI-TARGETING PROTEIN INHIBITION APPROACH BY MOLECULAR DOCKING
Objective: Leishmaniasis is one of the most dreadful diseases as a leading cause of death in most of the developed countries. Objective of the current work was to identify more potent and highly effective novel compound for the treatment of leishmaniasis.
Methods: In the given study molecular docking study was performed on the library of coumarin analogues as anti-leishmaniasis agents. Total 300 coumarins analogues were taken from Pubmed and were studied using a molecular docking study on trypanothione reductase from Leishmania infantum (PDB code: 2JK6 and 2P18) and Leishmania mexicana (PDB code: 3PP7).
Results: Molecular docking result revealed that most active compound COU-130 and COU-220 bind to the active site of the protein with amino acids present in the various proteins. In PDB 2JK6 the active compound binds to the amino acid thr-51 and ser-14 were binding to the active site, and in PDB 3PP7 the active compound binds amino acid thr-26 and in PDB 2P18 the active compound binds to the amino acid phe-219 and try-212.
Conclusion: Further in vitro and in vivo study of selected coumarin analogues can be studied for their therapeutic potential in treating leishmaniasis.
Peer Review History:
Received 20 June 2019; Revised 30 June; Accepted 7 July, Available online 15 July 2019
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Average Peer review marks at initial stage: 6.5/10
Average Peer review marks at publication stage: 8.5/10
Name: Dr. Anthony C. C. Egbuonu
Affiliation: Michael Okpara University of Agriculture, Nigeria
Name: Dr. Nicola Micale
Affiliation: University of Messina, Italy
Comments of reviewer(s):