MOLECULAR DOCKING STUDIES OF SOME NOVEL THIOPHENE CARBOHYDRAZIDE DERIVATIVES ON ENTEROTOXIN OF BACILLUS CEREUS
Objective: In this work, we collected the three-dimensional structure of Enterotoxin from Bacillus cereus which plays an important role in the pathway.
Methods: The protein structure was collected from PDB data bank. From the 3D structures of the proteins, the targeted derivatives were designed. Docking studies were performed with designed compounds.
Results: The compounds docked to the protein by hydrogen bonding interactions and these interactions play an important role in the binding studies. Docking results showed the best compounds among the derivatives.
Conclusion: The docking results agreed well with the observed in vitro data, in which the anti-microbial activity of the analogs was higher than other drugs and formed hydrogen bonds.
2. Asaeda Glenn, Caicedo Gilbert, Swanson Christopher. Fried rice syndrome. J Emergency Med Services 2005;30:30â€“2.
3. Alseth Ingrun, Rognes TorbjÃ¸rn, LindbÃ¤ck Toril, Solberg Inger. A new protein superfamily includes two novel 3-methyladenine DNA glycosylases Bacillus cereus, AlkC and AlkD. Mol Microbiol 2006;59:1602â€“9.
4. Frankland GC, Frankland PF. Studies on some new micro-organisms obtained from air. Philos Trans R Soc B 1887;178:257â€“87.
5. VilÃ B, Fontgibell A, Badiola I, Esteve-Garcia E. Reduction of salmonella enterica var. Enteritidis colonization and invasion by bacillus cereus var. toyoi inclusion in poultry feeds. Poultry Sci 2009;88:975â€“9.
6. Bories Georges, Brantom Paul, de BarberÃ , Joaquim Brufau. Safety and efficacy of the product toyocerin (Bacillus cereus var. toyoi) as a feed additive for rabbit breeding does. European Food Safety Authority; 2009.
7. Bories Georges, Brantom Paul, de BarberÃ , Joaquim Brufau. The opinion of the scientific panel on additives and products or substances used in animal feed on the safety and efficacy of the product toyocerin (Bacillus cereus var. Toyoi) as a feed additive for sows from service to weaning, in accordance with regulation (EC) No 1831/2003". European Food Safety Authority; 2007.
8. Hsueh PR. Nosocomial pseudo-epidemic caused by Bacillus cereus traced to contaminated ethyl alcohol from a liquor factory. J Clin Microbiol 1999;37:2280â€“4.
9. Naclerio G, Ricca E, Sacco M, De Felice M. Antimicrobial activity of a newly identified bacteriocin of Bacillus cereus. Appl Environ Microbiol 1993;59:4313â€“6.
10. Mikkola Raimo. food and indoor air isolated bacillus non-protein toxins: structures, physicochemical properties and mechanisms of effects on eukaryotic cells; 2015. p. 12.
11. Kotiranta A, Lounatmaa K, Haapasalo M. Epidemiology and pathogenesis of bacillus cereus infections. Microbes Infect 2000;2:189â€“98.
12. Turnbull PCB. Bacillus. In: Baron's Medical Microbiology. Barron S. eds. Univ of Texas Medical Branch; 1996.
13. Roberts TA, Baird-Parker AC, Tompkin RB. Characteristics of microbial pathogens. London: Blackie Academic and Professional; 1996. p. 24.
14. McKillip JL. Prevalence and expression of enterotoxins in bacillus cereus and other bacillus spp., a literature review. Antonie Van Leeuwenhoek 2000;77:393â€“9.
15. Davis Judi Ratliff, Lawley Richard, Davis Judy, Laurie Curtis. The food safety hazard guidebook. Cambridge, UK; 2008. p. 17.