Monday , 15 August 2022

An insilico molecular docking study of myricetin derivatives as inhibitors of SspB, a virulence factor of oral pathogen Streptococcus gordonii.

Kannan I*, Priyanka K, Sambandam Cecilia, Jayalakshmi M, Premavathy RK, Shantha S
Department of Microbiology, Tagore Dental College and Hospital, Rathinamangalam, Chennai–600127, India
*E-mail: [email protected]

Streptococcus gordonii is a commensal bacterium which colonizes different sites of human oral cavity. It is strongly believed that S. gordonii plays an important role in the development of bacterial communities associated with dental caries, gingivitis, and periodontitis. S. gordonii also expresses two cell surface proteins SspA and SspB that belong to the antigen I/II (AgI/I) family of proteins. These proteins are known to have multiple functions, including binding to human salivary agglutinin, collagen, and certain Actinomyces naeslundii strains, suggesting that they are important for the development of the plaque community. The three dimensional structure of SspB was retrieved from RCSB database. The possible binding sites of SspB were searched using binding site prediction online tool Q site finder. A total of 500 ligands were generated from myrecitin with the help of software ACD chemsketch. Rapid virtual screenings of these compounds were performed in the docking tool iGEMDOCK v2.0. Based on the binding energy a total of five ligands were selected for the further study. The selected five ligands were then analyzed for drug- relevant properties based on “Lipinski’s rule of five” and other drug like properties. The accurate docking of five ligands were performed using docking tool iGEMDOCK v2.0. From the present study, it has been found that2-(3,4-dihydroxyphenyl)-8aH-pyrano[2,3-c]pyridine-3,5-diol, which is a novel compound can act has an inhibitor for the SspB and thus can be a potential drug candidate in the prevention of dental plaque.
Key words: Streptococcus gordonii, myrecitin derivatives, dental plaque, molecular docking

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