In Silico Profiling of the Potentiality of Curcumin and Conventional Drugs for CagA Oncoprotein Inactivation

Akhileshwar K. Srivastava, Mallika Tewari, Hari S. Shukla, Bijoy K. Roy

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

The oncoprotein cytotoxic associated gene A (CagA) of Helicobacter pylori plays a pivotal role in the development of gastric cancer, so it has been an important target for anti-H. pylori drugs. Conventional drugs are currently being implemented against H. pylori. The inhibitory role of plant metabolites like curcumin against H. pylori is still a major scientific challenge. Curcumin may represent a novel promising drug against H. pylori infection without producing side effects. In the present study, a comparative analysis between curcumin and conventional drugs (clarithromycin, amoxicillin, pantoprazole, and metronidazole) was carried out using databases to investigate the potential of curcumin against H. pylori targeting the CagA oncoprotein. Curcumin was filtered using Lipinski's rule of five and the druglikeness property for evaluation of pharmacological properties. Subsequently, molecular docking was employed to determine the binding affinities of curcumin and conventional drugs to the CagA oncoprotein. According to the results obtained from FireDock, the binding energy of curcumin was higher than those of amoxicillin, pantoprazole, and metronidazole, except for clarithromycin, which had the highest binding energy. Accordingly, curcumin may become a promising lead compound against CagA+ H. pylori infection. The oncoprotein cytotoxic associated gene A (CagA) is an important target for anti-Helicobacter pylori drugs. By molecular docking to CagA, a comparative analysis was carried out between curcumin and conventional drugs such as clarithromycin, amoxicillin, pantoprazole, and metronidazole. The results show that curcumin may become a promising lead compound against CagA+ H. pylori infection.

Original languageEnglish
Pages (from-to)548-555
Number of pages8
JournalArchiv der Pharmazie
Volume348
Issue number8
DOIs
StatePublished - 1 Aug 2015
Externally publishedYes

Keywords

  • CagA
  • Curcumin
  • Docking
  • Drugs
  • Ligand

ASJC Scopus subject areas

  • Pharmaceutical Science
  • Drug Discovery

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