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Journal of Pharmacology and Toxicology
Year: 2012  |  Volume: 7  |  Issue: 5  |  Page No.: 219 - 230

Toxicity Prediction of Photosensitizers Bearing Carboxylic Acid Groups by ECOSAR and Toxtree

Asmiyenti D. Djalil, R.E. Kartasasmita, Slamet Ibrahim and Daryono Hadi Tjahjono    

Abstract: Tetrapyrrolic macrocycles bearing carboxylic acid groups have received considerable interest as photosensitizing agent for Photodynamic Therapy (PDT). It is necessary to consider the toxic potency of those compounds. The present study was designed to predict the toxicities of tetrapyrrolic compounds using Ecological Structure Activity Relationships (ECOSAR) and Toxtree, for further use in design and synthesis of photosensitizers. The ECOSAR prediction showed that tetrapyrrolic macrocycles with more carboxylic acid groups or hydroxyl groups showed lower toxic potency than those with fewer carboxylic acid groups or hydroxyl groups. Toxicities estimation using Toxtree to human and based on the Cramer rules, Verhaar, Structural Alerts for Reactivity in Toxtree (START) biodegradability, eye irritation/corrosion and skin irritation/corrosion, all of the compounds fell into class 3, 5, 2, 1 and 1, respectively. Application of the Benigni-Bossa method showed that all studied compounds had structural alerts for genotoxic carcinogenicity. Cytochrome P-450 mediated drug metabolism was positive for all site of metabolism except for PPIX-1OH and PPIX-2OH. Most of the studied tetrapyrrolic compounds fell into unreactive group of compounds by Michael addition classification, except for purpurin 7 and rhodin g7. Skin sensitization evaluation of all compounds were alert to Michael acceptor, except for BPhe a-OH. Moreover, Kroes Threshold of Toxicological Concern (TTC) decision tree had negligible risk for all compounds.

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