Original Research Article
Abbas Farmany
Abstract
In the present work, an artificial neural network (ANN) model was used to study the quantitative structure retention relationship (QSRR) of retention index (RI) of some volatile compounds in natural cocoa and conched chocolate powder. Molecular structural descriptors are selected using genetic algorithm ...
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In the present work, an artificial neural network (ANN) model was used to study the quantitative structure retention relationship (QSRR) of retention index (RI) of some volatile compounds in natural cocoa and conched chocolate powder. Molecular structural descriptors are selected using genetic algorithm to construct the nonlinear QSRR models, kernel partial least squares PLS (KPLS) and Levenberg- Marquardt artificial neural network (L-M ANN) were employed.

Original Research Article
Asadollah Hassankhani
Abstract
Quinazolinone derivatives are nowadays well recognized as valuable scaffold in drug discovery. In this manuscript an improved multicomponent process for the chemical synthesis of 2,3-dihydroquinazolin-4(1H)-one derivatives is described. Isatoic anhydride and aromatic aldehydes with ammonium acetate have ...
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Quinazolinone derivatives are nowadays well recognized as valuable scaffold in drug discovery. In this manuscript an improved multicomponent process for the chemical synthesis of 2,3-dihydroquinazolin-4(1H)-one derivatives is described. Isatoic anhydride and aromatic aldehydes with ammonium acetate have been subjected to a three-component reaction under solvent-free conditions and catalysis of SnCl2 dihydrate at 110 °C. All of the products are known and were characterized using melting point, 1HNMR and infrared spectra (FT-IR), and were compared with trusty references. The present methodology offers several advantages, such as cost efficiency, easy experimental workup procedure, mild reaction conditions, short reaction time, good to high yields and synthesis of wide range of products. Keywords: Isatoic anhydride; 2,3-dihydroquinazolin-4(1H)-one; SnCl2.2H2O; Solvent-free conditions.

Original Research Article
Jabbar Khalafy; Shadi Dilmaghani; Nasser Etivand; Ahmad Poursattar Marjani
Abstract
A friendly benign, green, rapid and facile strategy for synthesis a series of arylquinoxalines was achieved by condensation of aromatic 1,2-diamines with arylglyoxals under clay-catalyzed as an inexpensive and eco-friendly catalyst using grindstone chemistry. Significant decreases in reaction times and ...
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A friendly benign, green, rapid and facile strategy for synthesis a series of arylquinoxalines was achieved by condensation of aromatic 1,2-diamines with arylglyoxals under clay-catalyzed as an inexpensive and eco-friendly catalyst using grindstone chemistry. Significant decreases in reaction times and high yields have been observed by this green chemistry approach in comparison with previously reported using toxic solvents and reflux conditions. The improved method described herein is economical, environmentally friendly, easily-operated due to solvent-free and easy work-up conditions.A friendly benign, green, rapid and facile strategy for synthesis a series of arylquinoxalines was achieved by condensation of aromatic 1,2-diamines with arylglyoxals under clay-catalyzed as an inexpensive and eco-friendly catalyst using grindstone chemistry. Significant decreases in reaction times and high yields have been observed by this green chemistry approach in comparison with previously reported using toxic solvents and reflux conditions. The improved method described herein is economical, environmentally friendly, easily-operated due to solvent-free and easy work-up conditions.

Original Research Article
Mohammad Reza Asaadi; Hosein Behmadi; Abdolhossein Massoudi; Mohammad Shaker
Abstract
Pyrene and its derivatives exhibit thermal stability, high extinction coefficients, excimer formation, high photoluminescence, long fluorescence lifetime, fluorophoric properties and enhanced charge carrier mobility which make them find applications in optoelectronic area and are useful as large planar ...
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Pyrene and its derivatives exhibit thermal stability, high extinction coefficients, excimer formation, high photoluminescence, long fluorescence lifetime, fluorophoric properties and enhanced charge carrier mobility which make them find applications in optoelectronic area and are useful as large planar synthetic building blocks in supramolecular chemistry. One of the approaches to overcome this downside is the introduction of bulky aryl/alkyl substituents or incorporation heteroatoms into the π-extended conjugated system of pyrene. In this work, Some new derivatives of 4-Aryl-2, 6-di(pyren-1-yl)pyridines have been synthesized through one-pot reaction and were formed with cyclization of Arylaldehydes, 1-acetylpyrene and ammonium acetate in acetic acid. The products were confirmed by FT-IR, Mass, 1H-NMR, 13C-NMR and elemental analysis. These new compounds were subsequently studied for their fluorescence properties.

Original Research Article
Afsaneh Safari; Fatemeh Shafiei
Abstract
In the present investigation the applicability of various topological indices are tested for the QSPR study on 80 amino acids derivatives. Relationship between the Randic' (1X), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW) and Wiener Polarity (WP) indices to the thermodynamic Properties ...
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In the present investigation the applicability of various topological indices are tested for the QSPR study on 80 amino acids derivatives. Relationship between the Randic' (1X), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW) and Wiener Polarity (WP) indices to the thermodynamic Properties such as thermal energy Eth (J/mol) and heat capacity (CV J/mol. K) of amino acids is represented. The thermodynamic properties are taken from HF level using the ab initio 6-31G basis sets from the program package Gaussian 98. We have used Multiple Linear Regression (MLR) techniques and followed back ward regression analysis for obtaining properties. By analyzing the correlation between the indices in suitable models, the most suitable indicators for modeling properties were determined. The predictive powers of the models were discussed using leave-one-out (LOO) cross-validation. The obtained results show that combining of the two descriptors (J, 1X) could be used successfully for modeling and predicting the heat capacity (CV), and thermal energy (Eth) of amino acids derivatives.

Original Research Article
Mehdi Nabati
Abstract
Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin ...
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Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor. To access these aims, the molecular structure of the said compound was optimized using density functional theory (DFT) computational method (B3LYP) with 6-31+G(d,p) basis set at room temperature. In continuous, the frontier molecular orbitals (FMOs) theory used to investigate the stability and reactivity of flibanserin. The mentioned studies showed that the molecule under investigation is a compound with high stability. The docking analysis was used to understand the nature of receptor-ligand interactions. Our study indicated that the steric interactions play main role in ligand-receptor complex formation.

Original Research Article
Elham Vojoudi; Jafar Ai; Mohamadreza Baghaban Eslaminejad; Mahmood Azami; Abdol-Mohammad Kajbafzadeh; Somayeh Ebrahimi
Abstract
In the present study , a novel method for the production of silk nano fibers are presented . In this way , a mechanical and easy technique is used instead of toxic and costly chemical methods . Also , the separation of silk nano fibers from the cocoon was carried out by mechanical homogenizer and probe ...
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In the present study , a novel method for the production of silk nano fibers are presented . In this way , a mechanical and easy technique is used instead of toxic and costly chemical methods . Also , the separation of silk nano fibers from the cocoon was carried out by mechanical homogenizer and probe ultrasonic homogenizer . After the preparation of silk nanofibers , the product was characterized by Fourier transform infrared spectroscopy (FT - IR) and scanning electron microscope (SEM) . The results were compared with previous techniques and the advantages of the new method were investigated.

Original Research Article
Parnia Abyar Ghamsari; Marjaneh Samadizadeh; Mahmoud Mirzaei
Abstract
In this work, cytidine and fifteen of its derivatives have been examined to detect their Methyltransferase (MTF) enzyme inhibitory activity. 3D models of the ligands and MTF were extracted from PubChem and Protein Data Bank (PDB), respectively. All ligand structures were first optimized to obtain their ...
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In this work, cytidine and fifteen of its derivatives have been examined to detect their Methyltransferase (MTF) enzyme inhibitory activity. 3D models of the ligands and MTF were extracted from PubChem and Protein Data Bank (PDB), respectively. All ligand structures were first optimized to obtain their minimum energy structures. Molecular features were obtained for the optimized structures. The molecular docking process was performed for all of the ligands versus MTF enzyme to obtain the interacting ligand-receptor complexes. The results indicated that, the derivatives of cytidine revealed better enzyme inhibitory activity compared with that of the original structures. Moreover, chemical modifications showed different impacts on the molecular features and enzyme activities. Therefore, it is important to choose the type of modifications to the desired chemical structure. Among the investigated derivatives, D4: Galocitabine showed the best properties to be proposed as the best inhibitors, and it is a great candidate for further investigations.
