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Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation

© 2021 Elsevier B.V.Hepatocellular carcinoma is one of the severe types of malignancy characterized by rapid tumor growth and is mostly found in the last stage of very advanced tumor formation. In this manuscript, we present the gross structural features of sorafenib and its reactivity and wavefunction properties using computational simulations. Density functional theory was used to optimize the ground state geometry and docking was used to predict biological activity. Various intermolecular interactions are analyzed and reaction sites for attacking electrophiles and nucleophiles identified. The calculated values of electron density, Laplacian and ellipticity for all bonds designated the formation of an ionic or covalent bond. Regions between carbon and nitrogen have high LOL values showing covalent bond nature. Molecular docking and dynamics simulations studies show that from the binding energy, RMSD, RMSF and Rg analysis of sorafenib and multidrug resistance-associated protein 1 forms a stable and stable interaction

Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives-wavefunction-dependent properties, molecular docking, and dynamics simulation studies.

This study explains the vibration and interaction of three pharmaceutically active hydrazine derivatives, (E)-3-((2-(2,5-difluorophenyl)hydrazono)methyl)-4H-chromen-4-one (DFH), (E)-3-((2-(4-(trifluoromethyl)phenyl)hydrazono)methyl)-4Hchromen-4-one (TMH), and (E)-3-((2-(3,5-bis(trifluoromethyl)phenyl)hydrazono)methyl)-4H-chromen-4-one (BPH) using theoretical approach. The trend in chemical reactivity and stability of the studied compounds was observed to show increasing stability and decreasing reactivity and this was obtained from orbital energies. The effect of bromine and chlorine atoms, instead of fluorine atoms, is also noted. Surface analysis on the covalent bond was attained by ELF and LOL analysis. Biological activities were predicted using molecular docking studies. Docking results were analyzed with standard drugs, 5-fluorouracil/piperine. Antitumor activity of hydrazine derivativeswas found to be higher than reference ones. Molecular dynamics (MD) simulation was performed for 100 ns to validate the stability behavior of hydrazine derivatives with the dual specificity threonine tyrosine kinase (TTK) protein. RMSD, RMSF, Rg, SASA, and intermolecular analysis of DFH, TMH, and BPH with threonine tyrosine kinase forms stable ligand-protein interactions. The molecular and predictive biological properties of three pharmaceutically active hydrazine derivatives which can be helpful to researchers in future experimental validation through in vitro and in vivo studies

Precursor Chemistry – Main Group Metal Oxides

This chapter describes precursor complexes that have been utilized to deposit thin films of main-group metal oxides. An overview of the wide range of precursors that have been reported for the growth of these oxides, which includes metal alkoxides and β-diketonates, is presented including synthetic details. A number of techniques have been used to deposit the metal oxide films, such as chemical vapor deposition (CVD), atomic layer deposition (ALD), and sol-gel, and the technique employed is described. The focus of the chapter is on the chemistry of precursors to the thin films, although mention has also been made of techniques (such as ALD), which tend to utilize simple, commercially available precursors in combination with a secondary oxygen source. The first section describes precursors for the deposition of aluminum oxide, gallium oxide, and indium oxide. Group 13 oxides have a fascinating range of chemistry and find application as components of high-temperature superconductors, transparent conducting oxides (TCOs), and gas sensors. These applications tend to use doped-group 13 metal oxides, and precursors to these materials have been highlighted at the end of the section. The second section describes the range of precursors that have been used for the formation of group 14 oxide thin films. These materials find application in everyday life from silicon dioxide, or silica, which is widely used in electronics manufacturing, to tin dioxide that is commonly used for gas sensors as well as TCO applications. These oxides have been deposited using a variety of methods that can alter the final properties of the films. In most cases, commercially available precursors have been employed, for example, tin halides and organotin precursors for SnO2, with the addition of an oxygen source (usually H2O, H2O2, O2, and O3); however, there are a few reported examples of more sophisticated precursors which are described as well as a brief overview of doped-group 14 metal oxides. The last section gives an overview of the precursors developed for the deposition of group 15 and 16 metal oxides - including antimony oxide, bismuth oxide, and tellurium oxide. Thin films of the binary group 15 and 16 oxides have limited applications in comparison to the corresponding group 13 and 14 oxides, for example, antimony oxide finds use in catalysis and gas sensor devices and bismuth oxide are of interest in high Tc superconductors and potentially for fuel cells. © 2013 Elsevier Ltd. All rights reserved