Data-driven dentistry: Computational revelations redefining pulp capping.

Introduction: Pulpal and periradicular diseases stem from immune reactions to microbiota, causing inflammation. Limited blood supply hampers dental pulp self-healing. Managing inflammation involves eliminating bacteria and reducing pro-inflammatory mediators especially MMP-9, which has a significant correlation with pulpitis. s. Flavonoids like Hesperidin, Baicalein, Epigallocatechin gallate, Genistein, Icariin, and Quercetin show potential for pulp capping. Aim: This in-silico study compares various Flavonoids for their anti-inflammatory effects on MMP-9, with Chlorhexidine as a control, a known MMP-9 inhibitor. Materials and Methods: Protein and Ligand Preparation: The human MMP-9 catalytic domain (PDB ID: 4XCT) structure was retrieved, and necessary modifications were made. Flavonoids from PubChem database were prepared for docking using AutoDock Vina. A grid for docking was created, and molecular dynamics simulations were conducted using Gromacs-2019.4 with GROMOS96 force field. Trajectory analysis was performed, and MM-PBSA calculation determined binding free energies. Results: Analysis of MMP-9 and ligand interactions revealed Hesperidin's high binding affinity, forming numerous hydrogen bonds with specific amino acids. Molecular dynamics simulations confirmed stability, with RMSD, RMSF, Rg, and SASA indicating consistent complex behaviour over 100 ns. MM-PBSA calculation affirmed favourable energy contributions in MMP-9-Hesperidin interactions. Conclusion: MMP-9 plays a crucial role in prognosis of pulpitis. Incorporating MMP-9 inhibitors into pulp capping agents may enhance therapeutic efficacy. Hesperidin emerges as a potent MMP-9 inhibitor, warranting further in vivo validation against other agents.

Abstraction of phenol onto Pseudomonas putida and Cetyl Trimethyl Ammonium Bromide.

Foam separation, an efficient downstream processing unit operation, was tested as a post-treatment technique for phenol removal after biosorption. The biosorptive foam separation process was carried out in two stages, namely biosorption and foam separation. A minimum run resolution V central composite design with four variables (initial concentration, pH, biosorbent dosage, and time) for biosorption and three variables (liquid pool height, surfactant concentration, and air flow rate) for biosorptive foam separation was applied to optimize the process. The results showed a good fit with the proposed statistical model for removal of phenol (R2 = 0.9500) for biosorption and (R2 =0.9599) for biosorptive foam separation. In addition, the adsorption isotherm and kinetic studies revealed that the biosorption process followed the Langmuir model (R2=0.9544) and Bangham kinetic model (R2=0.9857). The adsorbed chemical species was identified by FTIR spectroscopy. Electrokinetic measurements were carried out to determine the isoelectric point (IEP) of the bacteria. The zeta potential profile of the bacteria appears to be negative throughout the range of pH examined, showing isoelectric point at a pH of 3. The recovery of phenol loaded biomass and final traces of phenol by flotation were found to be 99.95%.