Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

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In-silico evaluation of relative compound toxicity of Pedilanthus tithymaloides against Pimephales promelas

Author(s): Udaya Prakash N. K., Balamurugan A., Sripriya N., Ashwin Karthick N.,Pujitha Lakshmi R., S. Bhuvaneswari

Pedilanthus tityhymaloides, a common inhabitant of tropical countries, is known for its ethnomedicinal values. Despite its uses, its milky latex is toxic to sensitive parts and its usage is restricted. Thus, to study the extent of toxicity of the plant, in-silico toxicity evaluation of its compounds is performed. The methanolic extract of the plant was analyzed by Gas Chromatography and the compounds detected are used in this study. Toxicity Estimation Software Tool (TEST), an in-silico QSAR model, was used to assess the toxicity of the compounds against Pimephales promelas. The toxicity of the plant compounds 10-Octadecenoic acid, methyl ester; Cyclopropanebutanoic acid, 2-[[2-[[2-[(2-pentyl cyclo propyl) methyl] cyclopropyl] methyl] cyclo propyl] methyl]-, methyl ester; Pentadecanoic acid, 14-methyl-, methyl ester; (4,4-Diphenyl-butyl)-(3-phenyl-piperidin-4-yl-)-amine and Rescinnamine were evaluated and their LC50 recorded were 0.57, 1.87 E-02, 0.85, 4.30 E-02 and 5.36 E-04 mg/mL respectively, concluding that these compounds are super toxic in nature.


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