Comparative analysis of different DNA-binding drugs for leishmaniasis cure: a pharmacoinformatics approach.

Abstract

Several experiments have been performed to test DNA-binding drugs to cure Leishmania infection. However, there are no details of pharmacoinformatics study. Herein, we have selected a good number of compounds from experimentally verified studies and performed a comparative analysis based on pharmacoinformatics techniques. In silico docking study was performed to observe the molecular level interactions of these known ligands with the DNA receptor by automated computational docking using Glide. A comparison between the calculated interaction energies and in silico ADME/T study was made. In agreement with drug likeness rules, our study suggests that seco-hydroxy-aza-CBI-TMI (compound 4b; GScore, -12.058) is a potential molecule for targeting the DNA to cure leishmaniasis.

• Authors: Nutan Chauhan, Ambarish Sharan Vidyarthi, Raju Poddar
• Journal: Chemical biology & drug design (Chem Biol Drug Des) Vol. 80 Issue 1 Pg. 54-63 (Jul 2012) ISSN: 1747-0285 [Electronic] England
• PMID: 22296858 (Publication Type: Comparative Study, Journal Article, Research Support, Non-U.S. Gov't)
• Copyright: © 2012 John Wiley & Sons A/S.

Chemical References

• Antiprotozoal Agents
• DNA

Topics

• Antiprotozoal Agents (metabolism, therapeutic use)
• Binding Sites
• Computer Simulation
• DNA (metabolism)
• Databases, Protein
• Humans
• Leishmaniasis (drug therapy)