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Comparative Analysis of Different DNA‐Binding Drugs for Leishmaniasis Cure: A Pharmacoinformatics Approach
Author(s) -
Chauhan Nutan,
Vidyarthi Ambarish Sharan,
Poddar Raju
Publication year - 2012
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2012.01329.x
Subject(s) - in silico , adme , computational biology , docking (animal) , dna , leishmaniasis , chemistry , drug , combinatorial chemistry , stereochemistry , biology , pharmacology , biochemistry , medicine , genetics , nursing , gene
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.