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Abstract

PREDICTIVE TOXICITY ASSESSMENT OF TOXINS RELEASED FROM MICROCYSTIS AERUGINOSA KUTZ: AN IN SILICO APPROACH

Partha Talukdar* and Ruma Pal

ABSTRACT

Microcystis aeruginosa Kutz commonly occurring toxin producing cyanoprokaryote of tropical and temperate countries found in aquatic bodies. Present study deals with the prediction of ecotoxicity of toxins of Mycrocystis on algae, daphnid and fish and also mutagenicity, carcinogenicity, through an in silico approach with special reference to QSAR modelling and toxicokinetics (ADMET) study. In predictive results, out of six compounds three compounds viz. anatoxin-a, microcystin-LR and LA were observed to be toxic to three test models and the ADMET study revealed that anatoxin-a was neurotoxin having positive capacity to penetrate the blood brain barrier and Pglycoprotein inhibitor. All compounds were non-inhibitor except two compounds viz. microcystin-LR and LA and for metabolism, all the compounds were observed non-inhibitor for CYP450 2C9, 2D6 and 3A4 enzymes inhibitor while for CYP450 2C9, 2D6 and 3A4 enzymes substrate, microcystin-LA was found substrate inhibitor and anatoxin-a, microcystin-LR and RR were substrate and saxitoxin and neosaxitoxin were found non-substrate for CYP450 3A4 but all the compounds were showed non-substrate for CYP450 2C9 and 2D6 enzyme substrate but all compound were observed to be non-mutagenic and non-carcinogenic. In conclusion, the bioactive compounds found in M. aeruginosa, few of these were showed toxic to algae, daphnid and fish when studied through QSAR modelling tool as ECOSAR. This predictive screening can be suitable to detect ecotoxicological risk assessment. It is suggesting to perform future experimental study to validate the present predictive results.

Keywords: M. aeruginosa; Phytotoxins; QSAR modelling, Toxicokinetics, Ecotoxicity prediction.


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