Toxicological and Pharmacokinetic Analysis by Insilico Bioinformatics Tools of an Ancient Medicine Compound Cantharidin Derived from Spanish fly

Abstract

Background: Cantharidin, a vesicant released by spanish fly belongs to species beetles of zoological order Coleoptera. It has a long history in both folk and traditional medicine use for topical cantharidin to treat warts and molluscum and as an aphrodisiac. They are also known to cause poisoning by the presence of toxic principle.Aims and Objectives: The aims of the study were to study possible drug likeness, pharmacokinetic and toxicological profiling of known toxicological active principle cantharidin by insilico 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 structures are then screened for molecular properties with Simplified Molecular Input Line Entry System, followed by absorption, distribution, metabolism, elimination, and toxicity through SWISS ADME software web based tool. The reports are analyzed and predicted for drug likeness, pharmacokinetic and toxicity characters of cantharidin.Results: The compounds screened cantharidin for drug likeness had a Log P score of >4.15, Bioavailability Score of 0.55, +ve blood brain barrier +ve Intestinal penetration and -ve to Cytochrome P450 enzyme induction and inhibition. The toxic hazard classification by Cramer resulted as HIGH –CLASS III with Skin Sensitization score of 0.861Conclusion: The insilico analysis predicts cantharidin belongs to class III Toxic hazard classification but potential as drug like candidate for topical administration due to its high skin sensitivity and irritation ability as a vesicant in treatment of warts and molluscum.