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Full-Text Articles in Chemistry
Self-Assembly Of Black Cumin Oil-Based Nanoemulsion On Various Surfactants: A Molecular Dynamics Study, Aulia Fikri Hidayat, Taufik Muhammad Fakih
Self-Assembly Of Black Cumin Oil-Based Nanoemulsion On Various Surfactants: A Molecular Dynamics Study, Aulia Fikri Hidayat, Taufik Muhammad Fakih
Makara Journal of Science
Black cumin is commonly used as traditional medicine due to its wide range of pharmacological potential. Black cumin oil (BCO) was often prepared as nanoemulsion to improve its solubility, stability, and bioavailability. This study was conducted to investigate the molecular behavior as well as structural evolution of BCO-surfactant systems during self-assembly micellization using molecular dynamics (MD) simulations. Several BCO constituents and variations of surfactants were employed to model BCO-surfactant systems. 50 ns of MD simulations were performed to elucidate their evolution of structures and physicochemical properties during formation. Results showed that BCO-tween20 and BCO-lecithin were able to form spherical-shaped micelles …
Modeling Vitexin And Isovitexin Flavones As Corrosion Inhibitors For Aluminium Metal, Abdullahi Muhammad Ayuba, Umaru Umar
Modeling Vitexin And Isovitexin Flavones As Corrosion Inhibitors For Aluminium Metal, Abdullahi Muhammad Ayuba, Umaru Umar
Karbala International Journal of Modern Science
Theoretically, the aluminium corrosion inhibitive performance of vitexin (VTX) and isovitexin (SVT) were evaluated with a view of establishing the mechanism of the inhibition process. Calculations which include the consideration of several global descriptors were studied to describe and correlate the reactivity of the molecules with the computed descriptors. First and second-order condensed Fukui functions were employed to analyze local reactivity parameters, while simulations involving the adsorbed molecules on Al (1 1 0) surface were conducted through quench dynamic simulations and the mechanism of physical adsorption was established with SVT relatively been a better inhibitor on Al surface than VTX.
Structural Rearrangement Of Neisseria Meningitidis Transferrin Binding Protein A (Tbpa) Prior To Human Transferrin Protein (Htf) Binding, Gi̇zem Nur Duran, Mehmet Özbi̇l
Structural Rearrangement Of Neisseria Meningitidis Transferrin Binding Protein A (Tbpa) Prior To Human Transferrin Protein (Htf) Binding, Gi̇zem Nur Duran, Mehmet Özbi̇l
Turkish Journal of Chemistry
Gram-negative bacterium Neisseria meningitidis, responsible for human infectious disease meningitis, acquires the iron (Fe3+) ion needed for its survival from human transferrin protein (hTf). For this transport, transferrin binding proteins TbpA and TbpB are facilitated by the bacterium. The transfer cannot occur without TbpA, while the absence of TbpB only slows down the transfer. Thus, understanding the TbpA-hTf binding at the atomic level is crucial for the fight against bacterial meningitis infections. In this study, atomistic level of mechanism for TbpA-hTf binding is elucidated through 100 ns long all-atom classical MD simulations on free (uncomplexed) TbpA. TbpA protein underwent conformational …