Antioxidant and Chemometric Profiling of phytochemicals from Eupatorium triplinerve Vahl’s leaf extract and In-silico screening of potential inhibitors of hemorrhoids

Eupatorium Triplinerve Vahl commonly used in traditional medicine to treat hemorrhoidal diseases. It is considered one of the most prevalent gastrointestinal diseases with high risk and prevalence. The present systematic research aims to express the prodigious antioxidant phytoconstituents by evaluating their chemometric analysis and molecular docking for the identification of potential molecules against haemorrhoids. The leaves were extracted using five different solvents and screened for qualitative and quantitative phytochemical analysis and antioxidant potentials using DPPH and FRAP assay. Image- based chemometric analysis of High–Performance Thin Layer Chromatography (HPTLC) was assessed by Principal Component Analysis (PCA), and Hierarchical Cluster Analysis (HCA) – Heat maps. Further, In-silico studies were used to identify the bioactive phytocompounds against haemorrhoids causing protein target. Qualitative and quantitative phytochemical analysis of the leaf extracts exhibited a richness for variegated phytocompounds. Antioxidant potential showed significantly high for DPPH IC 50 (µg/ml): Methanol – 51.53±0.71 and Acetone – 57.73±9.06 and reducing power capacity with a value of FRAP (µM FeE/g): Methanol – 163±0.7, Acetone – 184±1.6 respectively. Chemometric data acquirement demonstrated secondary metabolites alkaloids and phenol exhibit the high intensity and close clusters with methanol and acetone leaf extract. Further, Insilico molecular docking studies found good binding affinity (-8.027 kcal/mol) towards the Nitrogen Oxide Synthase (NOS) protein corresponding to other ligands which might be a hydrogen interaction formed with amino acids residues (ARG367, ALA448, TRP449). The present study indicates that leaf extracts exhibit a strong correlation between the various phytochemical constituents and have better potential towards the inhibitory enzyme to serve as an effective for hemorrhoid activity.