Analysis of the Ligand Efficiency of 4-Thiazolidinone Derivatives with Antitumor Activity

Posted by
Patricia Santos Barbosa
on 12 09 2019

Ligand efficiency analysis has been shown to be useful in the selection and optimization of new bioactive compounds. In order to direct the planning for new 4-thiazolidinones as regards in vitro antitumor activity, ligand efficiency (LE) calculations, fit quality (FQ) and ligand lipophilic efficiency (LipE) were conducted for 121 4-thiazolidinone derivatives found in the literature. Average values for LE and LipE were found to be below adequate minimum values. 14% of compounds studied showed an LE ≥ 0.3 and only one compound had a LipE ≥ 5 -7. 29% of the compounds had FQ values above 0.8 and three compounds with values above 1 showed exceptional LE.

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