Journal of Physical and Theoretical Chemistry
Volume:15 Issue: 3, Autumn 2019

The synthesis and characterization of 1, 3-bis [(furan-2-yl) methylene] urea (BFMU) and 1, 3-bis [furan-2-yl) methylene] thiourea (BFMT) have been reported by our research team. The effects of solvents polarity on their electronic transition energies (HOMO-LUMO) and associated qualitative structure activity relationship parameters (i.e. log P, ionization energies and global hardness) were investigated in this study. The lower HOMO-LUMO energy gap values of BFMT (3.42 - 3.76 eV) in the solvents of choice (water, ethanol, toluene and dimethylsulphoxide) is an indication of higher distribution of charges and probability of higher activities of BFMT relative to BFMU with energy gap in the range: 4.27 - 4.54 eV. From the frontier molecular orbital study of BFMU, the HOMO centers over the entire molecule.  However, the π- electrons of the LUMO are also over the entire molecule except one of the furan rings. Similar trends was observed for the HOMO of BFMT with electron delocalization excluding one of the furan ring, while the LUMO π- electrons system are more localized on the C=N, C=O and C-S bonds than the furan rings. These attest to the charge transfer (CT) characteristic properties of the compounds in the studied solvents. The logPoctanol/water values for the studied compounds which are less than 3, pointed to their usefulness in industrial development especially for agrochemical products.

This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO – EHOMO) and associated global properties, chemical potential (ƙ), global hardness (η), ionization energy (IE), Electron affinity (EA), dipole moment (μ), polarizability (α) and electronic charges. NVF was sparingly soluble in water, very soluble and more active in polar organic solvent than non-polar solvents. The solvent polarities do not change the structural parameters of NVF widely, but have significant changes on the electron density re-distribution. The highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) of the molecule showed π-characters, an indication of intermolecular charge transfer characteristics for the excitation of electrons in NVF. The change in the dipole moment associated with low energy gaps for NVF in the polar solvent showed that NVF has strong activity in the solvents. The theoretical data obtained in this study are in good agreement with the earlier reported experimental data.

Synthetic dyes are using extensively in various industries such as textile, leather tanning, plastic, pulp and paper. Since this dyes are mainly toxic and even carcinogenic, discharging dye containing wastewater into the environment generates serious environmental and health consequences. Therefore, in this research investigated and evaluated the removal effect of Reactive Red 120 (RR 120) from aqueous solutions using Albizia lebbec fruit (pod) partical as a low cost adsorbent to decline mentiined undesirable consequences .In past batch adsorption investigations carried out to study various parameters including contact time, initial concentration of Reactive Red 120, pH, and adsorbent dosage. The concentration of dye was measured using a UV-vis Spectrophotometer at the wavelength of 520 nm. For analyzing data equilibrium, used from Freundlich and Langmuir isotherm models. It was found that Langmuir isotherm (R2=0.9992 and qm =1.45 mg/g) is well fitted with our data. According to thermodynamic analyzing, the process exothermic and inherent spantaneous that's it: ΔHo=9.75 J.mol-1and ΔSo=38.13 J.mol-1K-1.

The main purpose of the present investigation is the study of therapeutically effect of Zotepine in schizophrenia disease treatment. In first step, the molecular structure of the said compound is optimized using density functional theory (DFT) technique by B3LYP functional method at 6-311++G(d,p) level of theory. Then the electronic properties of the title molecule are calculated using frontier molecular orbitals (FMOs) theory. The global reactivity indices show the molecule has high stability and can react with both nucleophiles and electrophiles. In overall, Zotepine shows low reactivity against the biomolecules. Finally, the molecular docking studies indicate the Zotepine-D2R complex formation is mainly carried out by the residues Phe 437, His 442, Ser 433, Phe 433 and Leu 441 using steric interactions.

Breast cancer is a complicated disease that it is accompanied by different symptoms. Diagnosis of this disease is performed by various techniques. Using Radiopharmaceuticals is a new method to diagnose the said tumors. [18F]-FPTT is one of these nuclear medicines for detection of breast cancer. It seems that the binding of the title radiopharmaceutical to the progesterone receptor is the main cause of the breast cancer diagnosis. Studying the electronic properties, stability, reactivity and binding of the title compound to the progesterone receptor are the main purposes of the present research work. In first step, [18F]-FPTT molecular structure is optimized at B3LYP/6-311++G(d,p) level of theory at room temperature. Then, its stability and reactivity properties are calculated by frontier molecular orbitals (FMOs) energies. The global reactivity indices show this medicinal molecule may be interacted with active reagents into the cell such as free radicals. Also, this radiopharmaceutical has a molecular structure with high reactivity and it prefers to interact with nucleophile agents or residues. Analyzing the molecular electrostatic potential (MEP) graph of the compound indicates it prefers to interact with the residues of a receptor by its oxygen atoms. On the other hand, the docking analysis of the ligand-receptor complex shows the steric interactions play the main role in this complex formation. The docking analysis data shows the progesterone receptor (PR) residues containing Arg 899 [B], Phe 895 [A], Phe 895 [B], Ser 898 [B], Ser 910 [A], Ile 896 [A], Ser 898 [A], Ile 896 [B], Val 903 [B], Glu 911 [A], Ser 902 [B], Arg 899 [A] and Glu 904 [B] are the major amino acids participating in the ligand-receptor complex formation.

Novel nanocomposite films based on amylose (AM) and Fe3+-montmorillonite (Fe3+–MMT) in the matrix of poly (vinyl pyrrolidone) (PVP) were fabricated by using a solution casting method. The X-Ray diffractional analysis indicated that an ion-exchange process occurred between Fe3+–MMT and PVP. Thermogravimetrical analysis (TGA), differential termogravivetrical analysis (DTG), Scanning Electron microscopy (SEM) and differential scanning calorimetry (DSC) results hinted to PVP/AM films forming a stabler network through the dispersion of Fe3+ cations. An increase in the loading of Fe3+–MMT improved the hydrophilic properties of PVP/AM films, which lead to the high degree of resistance against on the water absorption. Mechanical properties of PVP/AM films influenced by the uniform dispersion of Fe3+–MMT in polymer network established with strong covalent interactions between PVP/AM and Fe3+–MMT. This interaction not only improved the mechanical properties of the films, but also enhanced the thermal stability of them through the facilitating of the MMT dispersion within the polymer matrix.