Anti-Periodontopathogenic Ability of Mangrove Leaves (Aegiceras corniculatum) Ethanol Extract: In silico and in vitro study.

OBJECTIVE: Mangrove (Aegiceras corniculatum) is an abundant natural marine resource of Indonesia, which can be explored for treating periodontal disease due to its potential as immunoregulatory, antibacterial, and antioxidant properties. The objective of this study was to investigate the active compound from Indonesian mangrove leaf extract (A. corniculatum) (MLE) for developing a herbal-based mouthwash through in silico and in vitro studies. MATERIALS AND METHODS: Phytochemistry and liquid chromatography-high resolution mass spectrometry (LC-HRMS) were done to explore the active compounds in MLE. Chemistry screening and interaction, absorption, distribution, metabolism, and excretion (ADME), molecular docking simulation, and visualization of MLE active compounds as anti-inflammatory, antioxidant, and antibacterial were investigated in silico The inhibition zone of MLE against Aggregatibacter actinomycetemcomitans (Aa), Porphyromonas gingivalis (Pg), and Fusobacterium nucleatum (Fn) as periodontopathogenic bacterias was performed by diffusion method. Doxycycline 100 mg was used as a positive control, as a treatment group, there were five groups, namely 0%, 25%, 50%, 75%, and 100% MLE. RESULTS: Alkaloid, saponin, flavonoid, triterpenoid, steroid, tannin, and quinone were detected in MLE. A high concentration of (-)epicatechin and coumaric acid (CA) were found in MLE. MLE in 100% concentration has the most effective ability to inhibit Fn, Pg, Aa growth in vitro. (-)-Epicatechin has a higher negative binding affinity than CA that can enhance heat shock protein (HSP)-30, HSP-70, HSP-90, interleukin-10, and FOXP3 and also inhibit interleukin-6, peptidoglycan, flagellin, and dectin in silico. CONCLUSION: MLE of A. corniculatum has antioxidant, anti-inflammatory, and antibacterial activities that can be a potential raw material for developing a herbal-based mouthwash.

Anti-Peri-implantitis Bacteria's Ability of Robusta Green Coffee Bean (Coffea Canephora) Ethanol Extract: An In Silico and In Vitro Study.

OBJECTIVE: This study was aimed to investigate RGCBE extract as antioxidant and anti-peri-implantitis bacteria through in vitro study and its potential as antioxidant, antibacterial, anti-inflammatory, antibone resorption, and proosteogenic through in silico study. MATERIALS: AND METHODS: Absorption, distribution, metabolism, excretion and toxicity prediction, molecular docking simulation, and visualization of chlorogenic acid (CGA) and coumaric acid (CA) as anti-inflammatory, antioxidant, and antibacterial were investigated in silico. Inhibition zone by diffusion method, minimum inhibitory concentration (MIC), and minimum bactericidal concentration (MBC) of RGCBE extract against Aggregatibacter actinomycetemcomitans (Aa), Porphyromonas gingivalis (Pg), Fusobacterium nucleatum (Fn), and Prevotella intermedia (Pi) were done. STATISTICAL ANALYSIS: the analysis of variance (ANOVA) difference test, and the post-hoc Tukey's Honest Significant Different (HSD) with a different significance value of p<0.05 RESULTS: GCA and CA compounds are good drug molecules and it has low toxicity. Chlorogenic acid have higher binding activity than coumaric acid to tumor necrosis factor (TNF)-α, nuclear factor (NF)-κB, receptor activation NF-κB (RANK) and its ligand (RANKL), interleukin (IL)-6, IL-10, runt related transcription factor (RUNX2), receptor activator nuclear Kappa beta Ligand-osteoprotegrin osteocalcin (RANKL-OPG), osteocalcin, nuclear factor associated T-cell 1 (NFATc1), tartate resistant acid phosphatase (TRAP), peptidoglycan, flagellin, dectin, Hsp70, and Hsp10 protein. RGCB ethanol extract has high antioxidant ability and it has MIC, MBC, and inhibit the growth of Aa, Pg, Fn, and Pi at 50% concentration with significantly different (p=0.0001 and<0.05). CONCLUSION: RGCB ethanol extract has high antioxidant ability and 50% RGCB ethanol extract may act as strong anti-peri-implantitis bacteria in vitro. In addition, CGA in RGCB potential as antioxidant, antibacterial, anti-inflammatory, antibone resorption, and proosteogenic in silico.

Molecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy.

Herbal active compound with immunoregulator ability is considered a potential therapy for COVID-19 oral manifestation by downregulating pro-inflammatory cytokine storm. Meanwhile, anthocyanin and ternatin are the active compounds in Clitoria ternatea, which may act as a potential immunoregulator for COVID-19 therapy. The intention of this investigation was to investigate anthocyanin and ternatin as active compounds in C. ternatea that may be able to increase anti-inflammatory cytokine and inhibit pro-inflammatory cytokine and key proteins of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). This study implemented bioinformatic approach to analyze anthocyanin and ternatin as active compounds in C. ternatea with anti- and pro-inflammatory cytokines and antiviral examination history through blind molecular docking study (in silico). Moreover, anthocyanins and ternatin were obtained from PubChem database by minimizing ligand structure in PyRx software to increase the flexibility. RCSB database was employed for preparing the protein samples consisting of interleukin (IL)-6, SARS-CoV-2-ACE2 glycoprotein complex, tumor necrosis factor-α receptor (TNF-αR), matrix metalloproteinase-9 (MMP-9), IL-6, IL-10, and human beta defensin-2 (HBD-2). In addition, The PyMol sofware was used to sterilize the protein samples to obtain the molecular docking optimization. This investigation found that, in the molecular docking simulation, the anthocyanin and ternatin showed producing the negative binding affinity to the ACE2 domain which interacted with RBD glycoprotein SARS-CoV-2. Anthocyanin and ternatin were then predicted to be able to influence any inhibitory activity of TNF-αR, MMP-9, and IL-6; increase IL-10; and increase HBD2 binding affinity values negatively. It can be predicted through molecular docking that anthocyanin and ternatin as the active compounds in C. ternatea contribute as a potential agent for COVID-19 oral manifestation therapy.