One potential? new target for leishmaniasis chemotherapy is sterol 14a-demethylase (CYP51), a cytochrome? P450 enzyme involved in biosynthesis of membrane sterols.  In search of inhibitors? of CYP51 from Leishmania sp., we used chemoinformatics as a complement to the ligand- and structure-based virtual screening (VS) approaches. A database of over 800,000 drug-like molecules (ChemBridge) was filtered to remove undesirable compounds (FILTER), calculated partial charges using AM1-BCC method (QUACPAC) and assemble exhaustive conformational quality database for screening (OEMGA). To identify and prioritize compounds with optimal properties, we have applied chemometric methods such as cluster analysis, principal component analysis and partial least-square (PLS) using the different scoring functions (TanimotoCombo, Chemgauss4, Chemgauss3, Glide gscore, XP GScore, DrugScore eXtended, Chemical Gaussian Tanimoto), ADMET descriptors and 3D Pharmacophore Fingerprints. Finally, proposals for novel inhibitors are suggested.

Integrated Chemoinformatics approaches to virtual screening in the search of new lead compounds against <i>Leishmania</i>

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Integrated Chemoinformatics approaches to virtual screening in the search of new lead compounds against Leishmania