Integrated Approach to Emodin Research: Isolation, Structural Characterization, Bioassays, and Molecular Docking

Chamaecrista nigricans (Vahl) Greene leaves are investigated for their bioactive potential. Extracts were prepared using solvents of varying polarity to obtain a diverse range of compounds. The biological effectiveness of the extracts was analyzed against pathogens. Methanol extract showed antimicrobial activity. The methanol extract was subsequently partitioned with solvents of increasing polarity to obtain different fractions. Among these, the separated chloroform fraction was selected for further isolation. The separated chloroform fraction was subjected to column chromatography and visualized through thin-layer chromatography. Emodin was isolated and characterized by spectral analysis and compared with theoretical calculations using Gaussian software. Biological assessment was carried out using molecular docking. Among the cancer proteins, PDB ID: 7AH1 has a favourable binding energy (−3.42 kcal/mol) compared to other proteins. Emodin satisfies all criteria in ADMET profiling, supporting its potential as a promising candidate for further drug discovery.