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Öğe Docking and molecular dynamics calculations of some previously studied and newly designed ligands to catalytic core domain of HIV-1 integrase and an investigation to effects of conformational changes of protein on docking results(Türkiye Kimya Derneği, 2017-01-09) Ercan, SelamiNowadays, AIDS still remains as a worldwide pandemic and continues to cause many deaths which arise from HIV-1 virus. For nearly 35 years, drugs that target various steps of virus life cycle have been developed. HIV-1 integrase constitutes one of these steps which is essential for virus life cycle. Computer-aided drug design is being used in many drug development and drug improvement studies as also used in development of the first HIV-1 integrase inhibitor Raltegravir. In this study, 3 ligands which are already used as HIV-1 integrase inhibitors and 4 newly designed ligands were docked to catalytic core domain of HIV-1 integrase. Each ligand docked to three different conformations of protein. Prepared complexes (21 items) were carried out by 50 ns MD simulations and results were analyzed. Finally, the binding free energies of ligands were calculated. It was determined that designed ligands L01 and L03 gave favorable results. The questions about the ligands which have low docking scores in a conformation of protein could give better scores in another conformation of protein and if the MD simulations carry the different oriented and different localized ligands in same position at the end of simulation were answered.Öğe Correlation of nutritional element levels in drinking water with body compositions of women aged 55-70 years living in Batman province(Dicle Üniversitesi, 2017-02-02) Çetin, İhsan; Nalbantçılar, Tahir; Güler Saban, Meryem; İnci, Ramazan; Tosun, Kezban; Nazik, AydanObjective: A growing interest in cellular targets of nutritional minerals and biochemical mechanisms has attracted the attentions of researchers towards their role in formation of obesity. However, there is no study investigating the effects of nutritional element levels of drinking water on body composition of the elderly. Therefore, we aimed to examine the effects of nutritional element levels in drinking water on body composition of women aged 55-70. Methods: The study population consisted of 80 participants in total, and was divided into three groups as overweight, obese and control women aged between 55-70. The bioelectric impedance device was used for measurements of body composition of the participants. Iron (Fe), copper (Cu), cobalt (Co), zinc (Zn), manganese (Mn) and selenium (Se) levels of drinking water were measured via plasma mass spectrometry coupled inductively. Results: It was found that Se mineral content in drinking water correlated with the body mass index of the individuals living in Batman, Turkey. Moreover, it was found that Fe, Cu, Co, Zn, Mn and Se levels of drinking water significantly correlated with the abdominal adiposity of women of 55-70. Conclusion: It may be suggested that the obesity risk may be higher in women who are between 55-70 and consume drinking water with high levels of Fe, Cu, Co, Zn, Mn and especially Se.
