Electrochemistry of calcium precipitating bacteria in orthodontic wire

Calculus composed of inorganic and organic components with bacteria formed on teeth getsdeposited on orthodontic wires. The reason for calculus formation and impact of calcium precipitatingbacteria (CPB) on orthodontic wire were studied. A pilot study on electrochemical characterization ofCPB on orthodontic wires was done.Methods: CPB were isolated from orthodontic patients and identified by molecular techniques. The elec-trochemical behavior of two isolates (CPB-1 and CPB-3) on orthodontic wires was studied by employingpolarization and impedance techniques. The CPB morphology by scanning electron microscopy and chem-ical characterization of CPB and tooth pulp stone were studied by Fourier transform infrared (FTIR) andX-ray diffraction (XRD).Results: The two isolates Bacillus megaterium (CPB-1) and Paenibacillus sp. (CPB-3) identified with 16SrRNA sequencing method increased pH of B4 medium from 5.32 to 8.3. The carboxylic acid and phosphategroups identified in FTIR analysis acted as nucleation sites for calcium deposition. The biogenic crystalphases identified in teeth pulp stone by XRD were similar to bacterial isolates cultured in the laboratory.The electrochemical studies with two CPB species revealed that biogenic calcium phosphate species actas cathodic inhibitors on orthodontic wire.Conclusion: The present study concluded that teeth pulp stone formation is due to CPB and high pHdetermines the mineralization process. Diffusion process and dispersive capacitive behavior indicate thatthe chloride ions may penetrate through calcium deposits and initiate pitting corrosion on orthodonticwire which may enhance the leaching of toxic elements in saliva

Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies

The high expression of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1) mRNA has been found in breast cancer tissues and endometriosis. The current research focuses on preparing a range of organic molecules as 17β-HSD1 inhibitors. Among them, the derivatives of hydroxyphenyl naphthol steroidomimetics are reported as one of the potential groups of inhibitors for treating estrogen-dependent disorders. Looking at the recent trends in drug design, many halogen-based drugs have been approved by the FDA in the last few years. Here, we propose sixteen potential hydroxyphenyl naphthol steroidomimetics-based inhibitors through halogen substitution. Our Frontier Molecular Orbitals (FMO) analysis reveals that the halogen atom significantly lowers the Lowest Unoccupied Molecular Orbital (LUMO) level, and iodine shows an excellent capability to reduce the LUMO in particular. Tri-halogen substitution shows more chemical reactivity via a reduced HOMO–LUMO gap. Furthermore, the computed DFT descriptors highlight the structure–property relationship towards their binding ability to the 17β-HSD1 protein. We analyze the nature of different noncovalent interactions between these molecules and the 17β-HSD1 using molecular docking analysis. The halogen-derived molecules showed binding energy ranging from −10.26 to −11.94 kcal/mol. Furthermore, the molecular dynamics (MD) simulations show that the newly proposed compounds provide good stability with 17β-HSD1. The information obtained from this investigation will advance our knowledge of the 17β-HSD1 inhibitors and offer clues to developing new 17β-HSD1 inhibitors for future applications