Evaluation of propolis activity as sucrose-dependent and sucrose-independent Streptococcus mutans inhibitors to treat dental caries using an in silico approach

Abstract

Dental caries is an oral disease that still shows high prevalence in the world. Streptococcus mutans as the main cariesrelated bacterium uses some features to exhibit its role as a cariogenic bacterium. It majorly can be classified into dependent and independent sucrose proteins. One natural source gaining interest regarding its potential to inhibit S. mutans activity is propolis. However, research has attempted to evaluate the potential inhibitor from propolis to cariesrelated protein S. mutans through an in silico approach. Therefore, this research aims to evaluate the compounds in propolis that have high activity to inhibit glucosyltransferase and antigen I/II using an in silico method. Among 93 compounds from propolis screening, diosmetin, cosmosiin, genistin, and 3′-methoxy-5′-hydroxyisoflavone-7-O-β-D glucoside showed as the best candidate. These potential ligands exhibited high docking stability with the conserved amino acid residue and low dynamics fluctuation. Therefore, this research can provide further insight into dental caries drug development.

Revealing Propolis Potential Activity on Inhibiting Estrogen Receptor and Heat Shock Protein 90 Overexpressed in Breast Cancer by Bioinformatics Approaches

“… 31 Moreover, diosmetin, cosmosiin, genistin, and 3’-methoxy-5’-hydroxyisoflavone-7-O-β-D revealed as novel candidates for inhibition of Streptococcus mutans activity in caries. 29 We also found that isoetin poses strong binding interaction to AChE, Caspase3, MAPK14, NF-kB, and TNF-α that related to neuroinflammation. 49 Besides, numerous studies reported the potential antibreast cancer activity of propolis that depend on their active compounds, such as CAPE, artepillin C, and chrysin.…”

“…Our previous study assessed our propolis content using LC-MS/MS method. 29 We found that neobavaisoflavone, methylophiopogonone A, 3’-methoxydaidzin, and genistin as novel candidates for anti-SARS CoV-2 infection through inhibition of S2 and Mpro, 48 whereas (RR)-(+)-30-senecioylkhellactone and pinobanksin-3-O-butyrate as novel aldose reductase inhibitors in the treatment of type-2 diabetes mellitus. 31 Moreover, diosmetin, cosmosiin, genistin, and 3’-methoxy-5’-hydroxyisoflavone-7-O-β-D revealed as novel candidates for inhibition of Streptococcus mutans activity in caries.…”

“…The most prominent class in flavonoid groups are flavone, flavonol, isoflavone, and flavanone which are also contained in our propolis. 29 The diverse structures of flavonoids make them have the board pharmacologic activities including antioxidant, antimutagenic, antibacterial, antiangiogenic, anti-inflammatory, antiallergic, enzyme modulation, and anticancer. 50 , 51 The hydroxyl groups in the structure of the flavonoid may increase the free radical scavenging ability, and it will interfere with redox activity in the cells.…”

“…We selected 93 propolis compounds from our previous study that was prepared to simulate their interactions with each target protein. 29 The compounds are downloaded from the PubChem database ( https://pubchem.ncbi.nlm.nih.gov/ ) and created manually with ChemSketch if not available in PubChem. SMILES and additional information are also taken from PubChem.…”

New insights of propolis nanoformulation and its therapeutic potential in human diseases

“…Moreover, from 2000-2014, a total of 241 new propolis compounds in a group of flavonoids, terpenoids and phenolics were identified [ 70 ]. Our previous studies also identified numerous flavonoid and phenolic acid compounds in propolis extract [ 71-73 ]. We have also explored 658 Asian propolis compounds that are majorly in the group of flavonoids, phenolic acid, and terpenoids [ 74 ].…”