Aisha Astari Ekaputri (2015) Studi Toksisitas Secara In Silico Kandungan Senyawa Flavonoid Dan Alkaloid Pada Daun Justicia Gendarussa Burm. F. Skripsi thesis, UNIVERSITAS AIRLANGGA.

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Abstract

Five flavonoid compounds were found in J.gendarussa that had been structurally identified as gendarusin A, B, C, D, E and some of the alkaloid compounds were 2-aminobenzyl alcohol; 2-amino-o-methyl benzyl alcohol; 2-(2’-amino-benzylamino) benzyl alcohol; 2-(2’amino-benzyl)-o-methylbenzyl alcohol and also four new alkaloids had been identified as Justidrusamide A, B, C and D. The study aims to investigate which compounds are potentially toxic from the 13 compounds by in silico study. The method used in this study was in silico using ACD/I-Lab online and Osiris Property Explorer online and the offline program used was Toxtree. The results of ACD/I-Lab program showed that the flavonoid compounds had poorly effects in the health effects test. In the Osiris Property, it showed that Justidrusamide B had a good drug score. In the offline program, Toxtree, it showed that the alkaloid compounds 2-aminobenzyl alcohol and 2-(2’-amino-benzylamino) benzyl alcohol had carcinogenicity. In the quantitative relationship of Structure-Activity that were processed using SPSS program used three parameters, lipophilic, electronic and steric. There was a linear correlation between in silico toxicity and lipophilic parameters, the equation expresses that the lipophilic parameters which is logP has a meaningful linear correlation toxicity.

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