In silico pharmacokinetic and toxicological properties prediction of bioactive compounds from Andrographis paniculata

Abstract

Background: Andrographis paniculata used in Siddha system of medicine as nilavembu. The scientific rationale and possible pharmacokinetic and toxicological profile of ingredients responsible for the activity are yet to be explored. Aims and Objectives: The aims of the study were to analyze absorption, distribution, metabolism excretion, and toxicity (ADMET) properties of certain biologically active compounds from A. paniculata by in silico computational analysis. Materials and 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 and drug-likeness score, followed by absorption, distribution, metabolism, elimination, and toxicity through admetSAR software. The reports are analyzed and predicted for possible drug-like compounds from A. paniculata. Results: The results obtained indicate that the compounds screened andrographolide, neoandrographolide, 14-deoxyandrographolide, isoandrographolide, and andrographiside had the drug-likeness score −0.62, +0.17, −0.18, −0.47, and +0.04, respectively. On acute toxicity prediction andrographolide, 14-deoxyandrographolide belonged to Class III and other compounds belonged to Class I. Conclusion: The study confirms that among the compounds screened for in silico drug-likeness and ADMET profile neoandrographolide and andrographiside can be possibly developed as the effective anti-viral compound.