Browsing by Author "Mollaamin, F, Kandemirli, F, Monajjemi, M"

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Analysis of pyridine, picoline and lutidine’s adsorption behavior on the Al (111)-lattice
(2022-06-15) Mollaamin F., Kandemirli F., Monajjemi M.; Mollaamin, F, Kandemirli, F, Monajjemi, M
The reactivity and adsorption behavior of five organic inhibitors of pyridine and its derivatives of 2-picoline, 3-picoline, 4-picoline, and 2,4-lutidine at the Al(111) lattice in hydrochloric acid was studied by the principle of the HF and B3LYP level using the 6-31G and LANL2DZ basis sets from the program package gaussian 03. The compound was adsorbed on the metal lattice based on the calculated results, mainly in their protonated forms. In the Al (111)-lattice, the charge is transferred to the inhibitor, and the organic inhibitor is adsorbed at the Al (111)-lattice in an inclined state. The quantum chemical calculations of molecular reactivity show that the frontier orbitals of the four additives are distributed around the nitrogen atom of the pyridine ring, the aluminum atom of Al (111)-lattice, and active electrophilic centers are located on the nitrogen atoms of the pyridine ring. All five molecules were adsorbed with the chemical adsorption on the Al (111)-lattice, and the order of adsorption was 2-picoline>2, 4-lutidine> 4-picoline> 3-picoline> pyridine. The N atoms of four derivatives form N-Al bonds with the Al atoms of the Al (111)-lattice, which makes derivatives stably adsorb on the Al lattice.
Anthocyanin compounds of the persian sour cherry (Prunus cerasus l) as the fruit with high antioxidant properties
(2022-06-15) Mollaamin F., Kandemirli F., Monajjemi M.; Mollaamin, F, Kandemirli, F, Monajjemi, M
In this work, it has been explained that the significant parameter for increasing the absorbed amount in a direct non-linear track to moving from the Beer-Lambert principle is the self-conjoint of anthocyanins of cy, dp, and pt compounds.The shifting of enthalpy between acn-Al3+/Ga3+/Cr3+/Fe3+/Mg2+ liaison compounds has been studied the double conjunctions and carbonyl groups due to the linkage of B ring for cy, dp, and pt of anthocyanins in vacuum and water ambiance debating the strongness and color of acn-Al3+/Ga3+/Cr3+/Fe3+/Mg2+ linkage of cy, dp, and pt structures in a weakly acidic medium in the Iranian sour cherry. The ACNs including Cy, Dp, and Pt within the largest linkage in the strong part of these compounds by metal cations of Al3+/Ga3+/Cr3+/Fe3+/Mg2+ cause a different limit of colors under acidic pH. Besides, the charge density and electron charges have been received by matching the electrostatic capacity to a constant charge of O+17, O+16, and O+7 particles for cy-Mn+(n:31), dp-Mn+ (n:32) and pt-Mn+(n:35), using the electrophilic parts of cy, dp and pt anthocyanin unities thet indicate the mouvement and the resistance of these structures in the reel samples like persian sour cherry.
Molecular dynamic and docking simulation to prevent thymine dimer as the main reason for skin cancer
(2022-01-01) Mollaamin F., Kandemirli F., Monajjemi M.; Mollaamin, F, Kandemirli, F, Monajjemi, M
Two major types can be repaired UV-induced DNA lesions. The first one is a light-dependent process that reverts UV damage applying particular wavelengths. The second is a light-independent process that excises the light-damaged region under novo synthesis of an intact DNA. The iGEMDOCK has been used for this study, and the acceptable thymine dimer can be defined for the binding site in whole DNA structures. The DNA is worked with two thymine in a segment of nucleic acids, and iGEMDOCK can help to prepare a suitable binding between them. The total energies of the model systems are a total of several partial energies as follows: E(system) = E(bond) + E(angle) + E(torsion) +E(over) +E(vdW) + E(Coulomb) + E(Specific). EvdW +E(Coulomb) represents the dispersive and electrostatic energies contribution between all atoms, respectively. Finally, E(Specific) is system-specific energy such as lone-pair, conjugation, and hydrogen binding. The DFT and HF calculations of the thymine dimer exhibited that the ring fusion at the C5 and C6 atoms of two thymine bases produced a four-member cyclobutane puckered ring, as well as the feature, is seen with the MPn or Moller-Pleset level. In addition, the UV radiations between 360 nm to 200 nm have been investigated for the study of thymine dimers.