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

publication · 1 year ago
by Patricia Santos Barbosa, Jose Gildo De Lima (Federal University of Pernambuco)
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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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