Abstract

Helicobacter pylori (H. pylori) infection is often managed by the combination of antibiotics and proton pump inhibitors, but the efficacy of the therapy, drug resistance and adverse outcomes remains a major concern. Thus, the present study aimed to identify potent lead molecules against H. pylori infection from the plants used in ayurvedic formulation (Kaidaryadi Kashayam). Initially, the plants were authenticated using the DNA barcoding method. Later, the phytochemicals were identified using Gas Chromatography-Mass Spectrometry (GC-MS) analysis and literature survey were virtually screened against 18 selected targets of H. pylori using molecular docking approch. Out of 671 compounds, 25 compounds were found to be interacting with multiple targets and among these 5 compounds, Proanthocyanidin, Phytomelin, Drieline, Riboflavin, and (2E,4E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl) pentadeca-2,4-dienamide showed higher docking score compared to the mean docking score. Among these the compound, Riboflavin was found to have interactions with 9 targets. Additionally, the prediction efficacy calculation revealed that Riboflavin has the highest efficacy (1470) towards the selected H. pylori targets. Furthermore, the binding stability of Riboflavin was confirmed against the target for which it demonstrated the highest docking score (112) using molecular dynamics simulation of 100ns. The findings of this study underscore the potential of the selected medicinal plants and their phytochemicals, in managing H. pylori-mediated inflammation.

Key words: Ayurveda, CADD, Docking, Drug resistance, Helicobacter pylori, Riboflavin