Chemical Profiling and in silico Pharmacokinetic Assessment of Bioactive Constituents from Achyranthes aspera Root Extract

Background: Achyranthes aspera L. is a medicinal weed extensively utilized in traditional medicine and is known for its rich repertoire of bioactive phytochemicals. Objectives: The present study aimed to characterize the phytochemical constituents of the ethanolic root extract of A. aspera using Gas Chromatography-Mass Spectrometry (GC-MS) and to evaluate the drug-likeness, pharmacokinetic and toxicity profiles of the major identified compounds through in silico approaches. Fresh roots were collected, shade-dried, powdered and extracted with ethanol. Materials and Methods: The phytochemical constituents were identified by GC-MS analysis and major compounds were selected based on their relative peak area percentages. These compounds were further subjected to computational evaluation using SwissADME for drug-likeness and pharmacokinetic prediction and ProTox-3.0 for toxicity assessment. GC-MS analysis revealed the presence of diverse phytoconstituents in the extract. Results: Based on their relative peak area percentages, fifteen major compounds were selected for further investigation. The analysis demonstrated that several phytoconstituents exhibited favourable pharmacokinetic characteristics, acceptable oral bioavailability and compliance with major drug-likeness criteria. Conclusion: Toxicity prediction further indicated promising safety profiles for a number of compounds, suggesting their potential suitability for pharmaceutical applications. The findings highlight the value of integrating GC-MS profiling with computational ADME and toxicity assessment for the rapid screening and prioritization of bioactive phytochemicals from A. aspera. This study provides a scientific basis for future investigations aimed at exploring the therapeutic potential of these naturally occurring compounds.