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Ahmed Abdul Sattar Ali
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Medicine & Pharmacology

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DFT Study for Characterization the Biological Activity of New Derivatives of Titanium (IV) Budotitane Complex Ahmed Abdul Sattar Ali
Journal of Global Pharma Technology Volume 10 Issue 06: (2018) June 2018
Publisher : Journal of Global Pharma Technology

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Abstract

The official use of organometallic complexes in chemotherapy dating back to 1969 when cis-platin "cis-diamminedichloroplatinum(II)" showed to have properties against tumors such as“ human testicular, ovarian, bladder, head and neck carcinomas” Titanium (IV) compounds are one of the promising alternatives and candidates drugs to anti-cancer treatments that have a wide spectrum of activity against tumors. These compounds are more effective and have less side effects than platinum compounds. In this work, we characterization the building and designing geometrical shape and crystal structure of six titanium complexes "titanium budotitane complexes (IV)" depending on the DFT "density functional theory" method survey of the title complexes were performed using the Gaussian 03 (2003) program. The study also include discuss "crystal structure information, Mulliken charges allocation, complex biological effectiveness, frontier molecular orbital energies (HOMO, LUMO) of the complexes, ionization energy (IE), hardness (η), electron affinity (EA), stability, and polarity" of titanium complexes with comparition. The results show that best one of the building complexes as anticancer activity is complex 5 (C5), then complex 6 (C6)are gave lower activity than (C5) and higher when compared with other complexes, while the other complexes (C2, C1, C3, C4) respectively gave lower activity than (C5,C6) complexesKeywords: Tumors; Budotitane; Titanium (IV) metallodrug; Titanocene; Density functional theory (DFT);(HOMO, LUMO) energies.
DFT Method, Molecular Orbital’s, and Electronic Spectra Study for Characterization the Biological Activity of New Ebselen [2-phenyl-1, 2- Benzisoselenazol-3(2H)-one] Derivatives Ahmed Abdul Sattar Ali
Journal of Global Pharma Technology Volume 11 Issue 07
Publisher : Journal of Global Pharma Technology

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Abstract

Glutathione peroxidase (GPx) is one of the most potent antioxidant enzymes that is based on the selenium metal ion in the active site and plays an important role in reducing hydrogen peroxide and lipids. As low levels of GPx lead to an increase in hydrogen peroxide levels and thus cause direct damage to living tissue and many diseases infection. The number of selenium-containing compounds has been developed for their ability to treat or minimize peroxides. Ebselen “2-phenyl-1, 2- benzisoselenazol-3(2H)-one” is one of the most promising compounds as an antioxidant and have been shown to mimic the glutathione peroxidase activity in vitro. In this paper, seven different chemical derivatives of ebselen (a compound scientifically proven as an antioxidant) were designed by replacing or adding chemical groups and studying the effect of these changes on the behavior and effectiveness of the compound by studying the electron density of the central atom (selenium), HOMO, and LUMO. The stable geometrical shape of the compounds was also determined by calculating frequencies, bond energies and ion extraction for derivative compounds. On the other hand, the polarity of these derivatives and their solubility were calculated as well as the calculation of the Mulliken charge and electronic spectra measurements “infra Red (IR), UV-visible”. Some of the compounds were characterized by having a better biologic effect than Ebselen while some of the derivatives were reversed.Keywords: Glutathione peroxidase (GPx), Ebselen, HOMO, LUMO, Density Functional Theory (DFT), Becke3-Lee-Yang-Parr (B3LYP).
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