المعلومات الاساسية
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الاسم : م.م. حاتم جميل مجيد العذبي

القسم : قسم تقنيات المختبرات الطبية

البريد الالكتروني : hatam.j.m@kunoozu.edu.iq

حساب كوكل سكولر : Hatem J. Majeed

حساب ريسيرج كيت : Hatem J. Majeed

مزيد من التفاصيل :

البحوث

عنوان البحث سنة النشر البلد نبذة
FeC19 cage vehicle for fluorouracil anticancer drug delivery: DFT approach 2021-03-18 Netherlands This work was performed by the importance of applications of nanostructures in drug delivery processes especially for anticancer consumption. Fluorouracil (FU) is a known anticancer drug, in which its loading at the surface of FeC19 cage vehicle was investigated by performing density functional theory (DFT) calculations. The employed cage was indeed an iron-doped model of C20 cage to provide surface interacting with FU. Seven starting positions (S1 to S7) were predefined for FU to participate in interaction with the cage to provide S1 to S7 complex formations. Optimized structures of six of them were achieved properly, but that of S5 was not achieved even by performing long-hour optimization processes. High strength of obtained complexes approved the complex formation of models and indicating possible role of such metal nanoparticle (MNP) for external filed conducting targeted drug delivery processes. Moreover, the complexes themselves were categorized by the strength level, in which S2 and S4 were introduced as the strongest and the weakest models respectively. Analyses of energies also approved such achievements in addition to confirming results obtained by the atomic scale quadrupole coupling constant (QCC) parameters. Based on such obtained features of detailed information, FU@FeC19 complexes were proposed for drug delivery process.
In silico Approach on Ribavirin Inhibitors for COVID-19 Main Protease 2021-03-02 Romania It has been well-known that COVID-19 has serious negative impacts on all sides of human life worldwide since the end of the year 2019, and exploring possible treatments for it is a must. To this aim, this computer-based in silico work was performed to investigate the impact of structural modification of Ribavirin (RBV) on its potential interaction with the COVID-19 main protease (MPO). Fourteen RBV compounds, including the original RBV and thirteen modified structures regarding the triazole ring, were investigated in this work based on quantum computations of structural chemistry features and molecular docking simulations (MDs) of RBV…MPO complex formations. Interestingly, six compounds were better than the original RBV for potent interaction with the MPO target, in which R08 (-NH 2) was the best one among fourteen compounds. In conclusion, modification of RBV raised binding affinity against the COVID-19 MPO target.
Synthesis of N-(4,6-dimethylpyrimidin-2-yl)-4-((11R,15S)- 12 ,14-dioxo-9,10-dihydro-9,10-[3,4]epipyrroloanthracen-13- yl) benzene sulfonamide and proving as Anti-Breast Cancer 2021-02-02 Iraq The N-(4,6-dimethylpyrimidin-2-yl)-4-((11R,15S)-12,14-dioxo-9,10-dihydro-9,10- [3,4] epipyrro-loanthracen-13-yl) benzene sulfonamide was synthesized, characterize, docking and experimentally evaluated as a breast cancer inhibitor. The prepared compound was identified by FT-IR, CHN, 1HNMR, 13CNMR and mass spectrometry. Investigated interactions with human epidermal growth factor receptor 2 HER2( PDB ID: 3PP0) by using virtual screening based on molecular docking to find potential compounds against HER2. The density function theory (DFT) calculation at the B3LYP method with 6‐311+G(d,p) basis set are used to investigate the electronic structure and optimized geometrical structure of the mentioned compounds. Molecular docking against (HER2) (PDB ID:3PP0) showed that compound bind to the HER2. Binding involves two hydrogen bonds were formed between the studied candidate and the amino acids in important residues of the HER2 (PDB ID:3PP0) receptors, the hydrophobic interactions with 9 amino acid also were founds. The effect of the test titled compound on live breast cancer cells, and prepared compound was able to kill 66.932% of breast cancer cells, it was very high percentage. The results have shown that the prepared compound is very effective as an anti-breast cancer candidate.