فهرست مطالب hamideh sabahnoo

This work evaluates the stability of tecnethium-99m methylene diphosphonate (99mTc-MDP) radiopharmaceutical and identifying its precise molecular structures and analyzing their binding to osteocalcin receptor. At first, different formulations of 99mTc-MDP cold kit were made in various conditions. Then, various molecular structures were evaluated and optimized using B3LYP/Lanl2DZ level of theory by Gaussian software at room temperature. The stability and reactivity properties of the optimized molecular structures were calculated using Frontier molecular orbitals (FMOs) theory. The binding of the molecular structures with the said receptor was analyzed using the molecular docking study. The investigation results indicated that the interactions between the molecular structures and osteocalcon receptor were related to the residues Leu 25, Asn 26, Asp 30, Cys 29, Tyr 42, Tyr 46 and Phe 38

The present research exploration will contain studying the molecular structure, bonds nature, stability, reactivity and electronic properties of the title molecule.The molecular optimization and all theoretical computations were carried out by density functional theory (DFT) method using the hybrid B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional employing the 6-31G(d,p) basis set of theory. Quantum-mechanical (QM) computations of the molecular structure geometry of the molecule under study were calculated with scaled quantum mechanics. The global reactivity descriptors like energy gap (Eg), ionization potential (IP), electron affinity (EA), chemical hardness (η), chemical softness (S), electronegativity (χ), electronic chemical potential (µ) and electrophilicity index (ω) can be obtained from the energies of the frontier molecular orbitals (HOMO and LUMO). The calculated global reactivity indices indicated that metoclopramide which was a stable small molecule can bind with the residues of the dopamine D2 receptor (D2R). Molecular docking studies showed that the steric interactions of the ligand with the residues Phe 198, Phe 382, Ala 122, Thr 119, Ser 197, Trp 386, Phe 390, Val 115, Cys 118 and Asp 114 from the protein binding site are the main binding modes between the ligand and the receptor.

The purpose of this research study is to prepare Exametazime (d,l-HMPAO) kit for labeling with 99m-technetium radionuclide as a brain perfusion diagnostic system. In first step, the active pharmaceutical ingredient d,l-HMPAO was prepared in two steps with the purity of 99.29 %. Its molecular structure was characterized using elemental analysis, Fourier-transform infrared spectroscopy (FT-IR) and nuclear magnetic resonance (NMR) technique. In second step, the d,l-HMPAO kit was prepared using six different formulations and labeled by technetium-99m radionuclide. The high radiochemical yield was attributed to the high amount of SnCl2 and adding phosphate buffer. The animal studies were conducted on three-month old male Wistar rats. The biodistribution studies revealed that, the mean activity in brain of all rats was above 1% ID/g. This showed the high isomerism purity of the synthesized compound (d,l-HMPAO) and optimization of the suggested formulations.

The main aim of the present work is theoretical studies and docking analysis on the novel small molecule irilone as a progesterone receptor (PR) effect supporter in endometrial and ovarian cancer cell lines. The quantum mechanical computations are done using B3LYP/6-31+G(d,p) level of theory on the molecule under study at room temperature. The theoretical calculations showed that irilone is a stable small molecule with high electrophilicity property. The density of states (DOS) graph indicated that the virtual orbitals of the said compound have more density than the occupied orbitals. These studied indicated that the title compound can make a complex with progesterone receptor (PR) using steric and hydrogen bond (HB) interactions. The docking analysis showed that the receptor (PR-B isoform) residues Pro-696, Gln-725, Met-759, Arg-766, Glu-695, Asp-697, Leu-758, Lys-822, Ile-699, Val-698 and Trp-755 play main role in receptor-ligand complex formation.

During the present study, the structural, vibrational, electronic and biological properties of the novel antagonist LY2157299 as a transforming growth factor-β (TGF-β) receptor I kinase inhibitor are explored by quantum-mechanical (QM) and molecular docking methods. The characterization of the title compound is done using FT-IR and UV-Vis spectroscopy methods. The above computations were carried out using density functional theory (B3LYP) method with 6-31+G(d,p) basis set. The frontier molecular orbitals (HOMO and LUMO) energies were used to calculate the global reactivity indices of the said compound. The results explored the stability, reactivity and bioactivity of the compound under study. To identify the nucleophilic and electrophilic sites in the said compound, the molecular electrostatic potential (MEP), electron localization function (ELF) and Mulliken charge distribution graphs were generated. The present paper further explains the ligand-protein interactions through molecular docking investigations. The results of the molecular docking studies indicate that the most important interactions between the ligand and protein are related to the residues His 285, Val 341, Lys 342, His 283 and Glu 284.