Toxicological Analysis by Computational Assessment Tools of Herbal Medicine Compounds Urushiol II and Bhilawanol-B from Semecarpus Anacardium
Keywords:Semecarpus anacardium; folklore; toxicology; urushiol II; bhilawanol-B.
Background: Semecarpus anacardium used in many Indian folklore medicine as ‘Ballataka’ or ‘Bhilwa’. They are also
known to cause pathological conditions by the presence of toxic principles in nut and roots of plants and possible
pharmacokinetic and toxicological profiling of known toxic principles are explored by computational tools.
Aims & Objectives: The aims of the study were to study toxicological active principle Urushiol II and Bhilawanol-B
by computational analysis and prediction tools.
Materials & Methods: This study was investigated on web-based tools PubChem to extract the chemical structure,
followed by authentication and validation with the chemical formula. The two-dimensional structures are further
converted to three-dimensional (3D) structure with ChemSketch software; the derived 3D structures are then
screened for molecular properties followed by absorption, distribution, metabolism, elimination, and toxicity
through admetSAR software. The reports are analyzed and predicted for pharmacokinetic and toxicity characters
of Urushiol II and Bhilawanol-B from S. anacardium.
Results: The compounds screened Urushiol II and Bhilawanol-B from S. anacardium both had drug likeness score
of MLOGP>4.15, the LD 50 values of urushiol II is comparatively more 4000 mg/kg/d than bhilawanol 2700
mg/kg/d for rat oral route testing and positive predictive results for skin irritation and allergic dermatitis. The
genotoxicity battery assay was negative for both Urushiol II and Bhilawanol-B.
Conclusion: The computational analysis predicts the uroshiol II and bhilawanol-B present in S. anacardium belongs
to class II Toxic hazard classification.
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