Molecular characterisation of csgA gene among ESBL strains of A. baumannii and targeting with essential oil compounds from Azadirachta indica

et al. 2021

JPRI

Introduction: Triclosan is considered to be an important ingredient in toothpastes and mouth rinses. Several studies have reported contradictory results regarding the antimicrobial effect of triclosan. Hence, the present in silico study intends to identify the potential targets of triclosan in two common dental pathogens Streptococcus mutans and Enterococcus faecalis. Aim: To identify the protein network interactions of triclosan in Streptococcus mutans and Enterococcus faecalis by virtual screening method. Materials and Methods: The STITCH v5.0 database was initially used for identifying drug-protein interactions followed by VICMPred and VirulentPred which was employed to identify functional class of the proteins and its virulence property. Finally, BepiPred v1.0 Linear Epitope Prediction tool was used to identify the potential epitopes of the virulent proteins. Results: Triclosan was found to interact with crucial proteins in S. mutans and E. faecalis which could contribute to severe forms of periodontitis and endodontic diseases. Conclusion: Taken together, the present study provides the preliminary data on the potential targets of triclosan in common dental pathogens. Further experimental validation is warranted to provide concrete evidence on the molecular targets of dental pathogens.

Section: Resultsmentioning

confidence: 99%

Virtual Screening to Identify the Protein Network Interactions of Triclosan with Streptococcus mutans and Enterococcus faecalis

Hariprasanth

Priyadharsini

et al. 2021

JPRI

“…The bioactive compound inhibited biofilm formation and docking analysis showed that selected compounds bind with CviR protein [14]. Our team has extensive knowledge and research experience that has translate into high quality publications [15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34].…”

Section: Discussionmentioning

confidence: 99%

In silico Analysis of Plant Based Quorum Sensing Inhibitor against Chromobacterium violaceum CviR

Nandini

Ganesh

et al. 2021

JPRI

Background: Chromobacterium violaceum (C. violaceum), a Gram-negative, facultative anaerobic, non-sporing coccobacillus has a quorum-sensing system consisting of CviI/CviR, a homologous gene. Quorum sensing (QS) is a mechanism of intercellular communication in bacteria that received substantial attention as an alternate strategy for combating bacterial resistance and the development of new anti-infective agents. Methods: DATA SET Information of photochemical from the natural source deposited as a machine readable format in PubChem database was utilized to retrieve the compound for the study. To study ligand - receptor interactions, docking paves way to accomplish the protein ligand interaction was docked through rigid docking CviR protein (PDB ID: 3QP5) was prepared and energy minimized to evaluate the best affinity among the complex. Results: The results showed that the Alpha.,2.Alpha.- Epoxy-1.Beta.- Methyl Cholesta-4,6- Dien-3-One had high affinity for CviR receptor protein and Alpha.,2.Alpha.- Epoxy-1.Beta.- Methyl Cholesta-4,6- Dien-3-One binds to the active site of CviR with binding energy of -9.6 kcal/mol. Conclusion: Overall study concluded that 1. Alpha., 2. Alpha.- Epoxy-1.Beta.-Methyl Cholesta-4,6-Dien-3-One with highest binding affinity for the CviR protein possessing strong inhibitory binding interaction. Hence, we concluded that 1.Alpha.,2.Alpha.-Epoxy-1.Beta.- Methyl Cholesta-4, 6-Dien-3-One good serves as potential an anti-quorum sensing molecule for treating C. violaceum infection.

“…Inhibitory effect of hypericin varies with enzymes and this is engaged in regulation for cell survival and proliferation [45]. The accumulated evidence and studies performed earlier by our team has helped us in conducting the present study [46][47][48].…”

Section: Discussionmentioning

confidence: 99%

Virtual Screening to Identify the Protein Network Interaction of Hypericin with Red Complex Pathogens

Pratheebha

Priyadharsini²,

et al. 2021

JPRI

Introduction: Hypericin is the anthraquinone derivative and has many properties like antiviral, antifungal and antibacterial. The red complex pathogens which include Porphyromonas gingivalis, Treponema denticola, and Tannerella forsythia in association with other microbes found in the periodontal pockets, cause severe inflammation resulting in periodontitis. Novel bioactive agents from several sources have been tested against the microbial pathogens to deduce antimicrobial activity. Aim: The aim of the study is to virtually screen and identify the protein network interaction of hypericin in red complex pathogens. Methodology: The STITCH v5.0 pipeline was primarily used to identify the drug-protein interactions. The VirulentPred and VICMPred software were used for elucidating the functional class of the proteins and virulence property. The sub cellular localization of virulent proteins was analysed with pSORTb v3.0 software. Further, the epitopes in virulent proteins were identified using BepiPred v1.0 linear epitope prediction tool. Results: Heat shock protein 90 of Porphyromonas gingivalis were found to involve in the cellular process and DNA topoisomerase IV subunit B, heat shock protein 90, DNA gyrase subunit A and DNA gyrase subunit B of Treponema denticola were found to be the virulent factors. The virulent proteins were located in the cytoplasm, which would further increase the potential effect of the drug to serve as antimicrobial agents. Finally, epitopes were predicted on the virulent proteins which can be specifically docked to further ascertain their interactions with the phytocompound. Conclusion: Hypericin with all its potential and biological benefits can be addressed, can be used as an antimicrobial agent to eradicate dental pathogens which are recalcitrant to treatment. The mode of action of hypericin is, it is targeting crucial proteins in red complex pathogens. Further in vitro studies should be performed on a wide range of pathogens to substantiate the true interactions between the drugs and the protein repertoire of pathogens.