Computational predictive mutagenicity of similar chemicals for anthraquinone, β-sitosterol and quercetin found in Alternanthera tenella by using QSAR modeling software

The present study aims to evaluate the mutagenic potential of secondary metabolites viz. anthraquinone, β-sitosterol and quercetin present in Alternanthera tenella and their related analogus compounds similar in their molecular structure. Nine similar putative allelochemicals analogus to each of anthraquninone, β-sitosterol and quercetin respectively were selected, a total of twenty seven similar chemicals were studied for mutagenicity prediction. Ames mutagenicity prediction was carried out by using T.E.S.T. (Toxicity Estimation Software Tool) of USEPA. All experimental metadata were obtained from Toxicity Benchmark and T.E.S.T. The results clearly indicated that the allelochemicals, anthraquinone and its related eight compounds were mutagenic positive except benzanthrone (mutagenic negative) but all experimental data were found mutagenic positive. β-sitosterol showed mutagenic negative in both experimental and predicted value. It’s three related compounds were mutagenic positive but rest six related compounds mutagenic negative in predicted value while in experimental data, seven compounds were found mutagenic positive and rest two mutagenic negative. In case of quercetin, both data were obtained mutagenic positive while in related compounds, seven compounds were found to be mutagenic positive and two compounds mutagenic negative in predicted value. All were found to be mutagenic positive in experimental metadata. Such findings poses a curiosity that are there any possibilities of conversion or substitution in the position of aromatic ring of allelochemicals when present in soil? Because allelopathy depends upon several environmental stressors and mutagenicity may be induced by allelochemicals. It is suggesting for future research to detect metabolic pathway and mechanism of allelochemicals formation in A. tenella in presence of toxins in soil and to validate with other available 2D and 3D softwares.