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| Articles
by
Asmiyenti D. Djalil |
Total Records (
1 ) for
Asmiyenti D. Djalil |
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Asmiyenti D. Djalil
,
R.E. Kartasasmita
,
Slamet Ibrahim
and
Daryono Hadi Tjahjono
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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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