European Journal of Biomedical and Pharmaceutical Sciences

IN SILICO MOLECULAR DOCKING AND ADME PROFILING OF BIOACTIVE COMPOUNDS FROM HEMIDESMUS INDICUS (NANARI) AGAINST THE TARGETS OF URINARY TRACT INFECTION

Sowmiya V.*, Thangagomathi K., Vignesh K., Sundararajan S.

ABSTRACT

Background and Objective: Urinary tract infection (UTI) is one of the most prevalent bacterial infections affecting the urinary system and is predominantly caused by uropathogenic Escherichia coli. Bacterial adhesion mediated by FimH adhesin and inflammatory responses regulated by TNF-α play crucial roles in the establishment and progression of UTI. In Siddha literature, conditions characterized by painful, burning, and difficult urination is described under Neer Kadupu. Hemidesmus indicus (Nanari) is a medicinal plant traditionally used in Siddha medicine for the treatment of urinary disorders owing to its antimicrobial and anti-inflammatory properties. The present study aimed to evaluate the molecular docking interactions and ADME profiling of selected phytoconstituents of Hemidesmus indicus against FimH adhesin and TNF-α. Materials and Methods: Major phytoconstituents of Hemidesmus indicus, namely 2-Hydroxy-4-methoxybenzaldehyde, Lupeol, β-Sitosterol, Stigmasterol, Desmisine, and Hemidine, were subjected to molecular docking analysis using AutoDock Vina. The binding affinities of the selected compounds were compared with the standard drug Ciprofloxacin. Pharmacokinetic and drug-likeness properties were evaluated using SwissADME. Results: Molecular docking analysis demonstrated significant interactions between the selected phytoconstituents and TNF-α. Among the investigated compounds, β-Sitosterol exhibited the highest binding affinity with a docking score of −9.3 kcal/mol, followed by Stigmasterol (−8.7 kcal/mol), Hemidine (−7.6 kcal/mol), Lupeol (−7.0 kcal/mol), and 2-Hydroxy-4-methoxybenzaldehyde and Desmisine (−6.5 kcal/mol). The compounds formed stable hydrogen bonds and hydrophobic interactions with key amino acid residues of the target protein. ADME analysis revealed favorable pharmacokinetic characteristics, including acceptable gastrointestinal absorption, bioavailability, and compliance with drug-likeness criteria. Conclusion: The findings suggest that the phytoconstituents of Hemidesmus indicus possess promising anti-inflammatory and anti-UTI potential through modulation of TNF-α-mediated pathways. The significant docking interactions and favorable ADME properties provide scientific support for the traditional Siddha use of Nanari in the management of Neer Kadupu and related urinary disorders. Further in vitro, in vivo, and clinical studies are warranted to validate these computational findings.

Keywords: Hemidesmus indicus, Nanari, Urinary Tract Infection, Neer Kadupu, FimH Adhesin, TNF-?, Molecular Docking, ADME Profiling, Ciprofloxacin, Siddha Medicine.