Exploring Antileptospiral Agents of Phytochemicals from Cardiospermum Halicacabum Through In Silico Docking Approach

The objective of this study was to identify potential natural inhibitors of peptide deformylase (PDF), an essential bacterial enzyme involved in leptospiral survival. By targeting PDF, the study aims to explore alternative therapeutic options for leptospirosis using phytochemicals derived from Cardiospermum halicacabum.

A total of 22 phytochemicals reported from C. halicacabum were selected for this in silico study. Drug-likeness, pharmacokinetic properties, and toxicity profiles were evaluated using SwissADME and ProTox-II. Based on Lipinski's rule of five, 19 compounds were shortlisted and subjected to molecular docking using PyRx software to examine their binding interactions with peptide deformylase. ; Results: Docking results showed that stigmasterol (-9.3 kcal/mol), β-sitosterol (-8.7 kcal/mol), and chrysoeriol (-8.5 kcal/mol) had stronger binding affinities toward PDF than the reference drug penicillin (-7.3 kcal/mol). Interaction analysis revealed that these compounds formed stable hydrogen bonds and hydrophobic interactions with key active-site residues of the enzyme.

The observed binding patterns suggest that the selected phytochemicals may effectively interfere with PDF activity. The stronger binding affinity compared to the standard drug highlights their potential as natural anti-leptospiral agents. This study also demonstrates the value of computational approaches in identifying promising lead compounds at an early stage of drug discovery.

Overall, the findings indicate that phytochemicals from Cardiospermum halicacabum, particularly stigmasterol, β-sitosterol, and chrysoeriol, show promising inhibitory potential against peptide deformylase. Further experimental studies are needed to confirm these results and assess their potential application in the treatment of leptospirosis.