Molecular Docking and Dynamics Simulation Analysis of Thymoquinone and Thymol Compounds from Nigella sativa L. that Inhibits Cag A and Vac A Oncoprotein of Helicobacter pylori: Probable Treatment of H. pylori Infections.

CONCLUSION: The computational approaches suggested that thymoquinone and thymol may play an effective pharmacological role to treat H. pylori infection. Hence, it could be summarized that the ligands thymoquinone and thymol bound and interacted well with the proteins Cag A and Vac A as compared to the ligand MTZ. Our study showed that all lead compounds had good interaction with Cag A and Vac A proteins and suggested them to be useful target to inhibit H. pylori infection. PMID: 32116195 [PubMed - as supplied by publisher]
Source: Medicinal Chemistry - Category: Chemistry Authors: Tags: Med Chem Source Type: research