title: In Silico Profiling of the Potentiality of Curcumin and Conventional Drugs for CagA Oncoprotein Inactivation.
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.
authors.affiliation: Department of Botany, Banaras Hindu University, Varanasi, India.
authors.forename: Akhileshwar K
authors.initials: AK
authors.lastname: Srivastava
authors.affiliation: Department of Surgical Oncology, Banaras Hindu University, Varanasi, India.
authors.forename: Mallika
authors.initials: M
authors.lastname: Tewari
authors.affiliation: Department of Surgical Oncology, Banaras Hindu University, Varanasi, India.
authors.forename: Hari S
authors.initials: HS
authors.lastname: Shukla
authors.affiliation: Department of Botany, Banaras Hindu University, Varanasi, India.
authors.forename: Bijoy K
authors.initials: BK
authors.lastname: Roy
mesh_terms: D053799:2-Pyridinylmethylsulfinylbenzimidazoles / Q000494:pharmacology; D000658:Amoxicillin / Q000494:pharmacology; D000900:Anti-Bacterial Agents / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D000942:Antigens, Bacterial / Q000737:chemistry / Q000187:drug effects* / Q000378:metabolism; D001426:Bacterial Proteins / Q000737:chemistry / Q000187:drug effects* / Q000378:metabolism; D001665:Binding Sites; D017291:Clarithromycin / Q000494:pharmacology; D017076:Computer-Aided Design; D003474:Curcumin / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D015195:Drug Design; D016481:Helicobacter Infections / Q000188:drug therapy* / Q000382:microbiology; D016480:Helicobacter pylori / Q000187:drug effects* / Q000378:metabolism; D008795:Metronidazole / Q000494:pharmacology; D062105:Molecular Docking Simulation; D000077402:Pantoprazole; D010363:Pattern Recognition, Automated; D011485:Protein Binding; D011487:Protein Conformation; D054328:Proton Pump Inhibitors / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: D053799:2-Pyridinylmethylsulfinylbenzimidazoles; D000900:Anti-Bacterial Agents; D000942:Antigens, Bacterial; D001426:Bacterial Proteins; D054328:Proton Pump Inhibitors; C080866:cagA protein, Helicobacter pylori; D008795:Metronidazole; D000658:Amoxicillin; D000077402:Pantoprazole; D017291:Clarithromycin; D003474:Curcumin
keywords: CagA; Curcumin; Docking; Drugs; Ligand