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Toxicity Prediction of Photosensitizers Bearing Carboxylic Acid Groups by ECOSAR and Toxtree
Djalil A.D.a,b, Kartasasmita R.E.a, Ibrahim S.a, Tjahjono D.H.a
a School of Pharmacy, Bandung Institute of Technology, Indonesia
b Universitas Muhammahyah Purwokerto, J1. Raya Dukuhwaluh, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]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 prehct the toxicities of tetrapyrrolic compounds using Ecolopcal Structure Activity Relationships (ECOSAR) and Toxtree, for further use in design and synthesis of photosensitizers. The ECOSAR prehction 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 irritationlcorrosion and skin irritationlcorrosion, 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 mehated drug metabolism was positive for all site of metabolism except for PPIX-1OH and PPIX- 20H. Most of the stuhed tetrapyrrolic compounds fell into unreactive group of compounds by Michael adhtion classification, except for purpurin 7 and rhodin, g7, Skin sensitization evaluation of all compounds were alert to Wchael acceptor, except for BPhe a-OH. Moreover, liroes Threshold of Toxicological Concern (TTC) decision tree had negligible risk for all compounds. © 2012 Academic Journals Inc.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Carboxylic acid group,ECOSAR,Photodynamic therapy,Tetrapyrrolic macrocycle,Toxtree[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.3923/jpt.2012.219.230[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]