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Drug Search for Leishmaniasis project update
By: Dr. Carlos Muskus López
Coordinator, Molecular Biology and Computational Unit, PECET University of Antioquia
15 Apr 2014   

A project update from the Drug Search for Leishmaniasis scientists, describing the analysis of the data generated by World Community Grid volunteers.

Dear World Community Grid community,

Since we completed our work on World Community Grid, we have been running a second software program locally, which is searching for the best scoring protein-compound interactions.

The Drug Search for Leishmaniasis (DSFL) project produced files containing data on more than one billion interactions, so the work to search and filter the best docking results will still take some time. Currently, our new software program has searched approximately 85% of the DSFL data and a preliminary analysis of the results have shown interesting results.

As you probably know, Auto-dock Vina, was the program used on World Community Grid to evaluate candidate compounds for anti-Leishmania activity. The main score ranged between 0 and -16, with the more negative being better. In the table below, you can see the top 20 compounds with docking scores around -13, which are very good in terms of predicted interaction. These 20 compounds have been shown to interact well in silico, with three Leishmania proteins with ID's 2WSA, 3MJY and 3POI.

In addition, we are making an effort to get funds to test these and others compounds initially in vitro. We had submitted a proposal to a foundation called "€œOpen Lab",€ but unfortunately, our proposal was not approved for funding. However, we have approval to test between 10 and 20 compounds in vitro using resources of the consortium of the main Colombian funding agency (Colciencias).

Table 1. Details of the top 20 docking interactions with information about the detected compounds, protein targets, and molecular dynamics model of the proteins and their corresponding scores in Kcal/mol.

Score Compounds Structure Model
-13,8 ZINC0583XXXX 3P0I 20
-13,7 ZINC0896XXXX 2WSA 30
-13,5 ZINC1270XXXX 2WSA 30
-13,5 ZINC0956XXXX 2WSA 80
-13,3 ZINC1209XXXX 2WSA 30
-13,3 ZINC1705XXXX 2WSA 30
-13,3 ZINC3312XXXX 3MJY 50
-13,3 ZINC3312XXXX 3MJY 80
-13,2 ZINC0497XXXX 2WSA 30
-13,2 ZINC0922XXXX 2WSA 30
-13,2 ZINC2194XXXX 2WSA 30
-13,2 ZINC2194XXXX 2WSA 30
-13,2 ZINC2214XXXX 2WSA 30
-13,2 ZINC0925XXXX 2WSA 40
-13,2 ZINC0961XXXX 2WSA 80
-13,2 ZINC1215XXXX 2WSA 80
-13,1 ZINC3299XXXX 2WSA 20
-13,1 ZINC0860XXXX 2WSA 30
-13,1 ZINC0891XXXX 2WSA 30
-13,1 ZINC0896XXXX 2WSA 30

Thank you for your support and we will keep you updated on our progress,

Dr. Carlos Muskus López


Drug Search for Leishmaniasis

Project Update

Dr. Carlos Muskus López
Coordinator, Molecular Biology and Computational Unit, PECET University of Antioquia