Sharif Digital Repository

In this study, several new complexes of [Re(CO3)(DAB)X] (X= OTf, H2O) were synthesized. These complexes have a distorted octahedral arrangement, in which three carbonyl groups in facial geometry, a bidentate ligand of type 1,4- diazabutadiene (DAB) having different substitutions at the nitrogen position, and a trifluoromethanesulfonate ligand (OTf) or water, have been coordinated to the rhenium metal center. These complexes include [Re(CO)3(2,4-Me2DAB)(OTf)] (1), [Re(CO)3(2,4,6-Me3DAB)(H2O)]OTf (2), [Re(CO)3(2,6-isoDAB)(OTf)] (3) & [Re(CO)3(2,4-Me2DAB(Me))(H2O)]OTf (4). In order to characterize the geometric arrangement of these compounds, different kinds of spectroscopy methods include... 

Protein-ligand binding affinity is extremely important for finding new candidates in drug discovery and computational biochemistry. One of the physical characteristics for protein ligand interactions has been dissociation constant (KD) which can be obtain experimentally. However, there have been tremendous efforts to predict KD using modeling and computational approaches for protein-ligand interactions. In this project, we have exploited Convolutional Neural Network (CNN) model based on KDeep design, PDBBind version 2016 refined set training data, and examining it with KDeep core set test data. In order to modify KDeep,instead of 24 rotations (0, 90, 180 and 270 degrees in selection of two... 

Drug-target binding affinity prediction is one of the most important and vital part of drug discovery. The computational methods to predict binfing affinity is a standing challenge in drug discovery. State-of-the-art models are usually based on supervised machine learning with known label information. It is expensive and time-consuming to collect labeled data. This thesis proposes a semi-supervised model based on convolutional GAN (Generative adversarial networks). The model consists of two Gans and Two CNN blocks for feature extraction and fully connected layers for prediction. Gan can learn protein and drug features from unlabeled data. We evaluate the performance of our method using four... 

In this project, M2 macrocyclic ligand, bearing three pyridine side arms (3p) was synthesized and characterized by employing elemental analysis and 1H NMR, 13C NMR and IR methods. The interaction of 3p with zinc tetraphenylporphyrin was investigated, using fluorescence and UV-vis spectroscopy in solution phase. The observed quenching in the fluorescence spectrum alongside Q band shift in UV-vis spectrum indicate on the interaction of 3p with ZnTPP. The formation constant for these interactions in 1:1 ratio was calculated 10100 M-1, employing fluorescence method. The formation constant was calculated 630 M-1 for 1:2 ratio for 3p:ZnTPP. Having 1:2 ratio 3pZnTPP was also synthesized and... 

Rhenium(I) tricarbonyl complexes with NN-donor ligands display promising properties for potential applications as molecular catalysts for the reduction of carbon dioxide and as biocompatible pro-drugs for the controlled release of carbon monoxide. In this context the diimine type ligands are one of the most widely used bidentate chelating moieties. In this work, several [Re(CO)3(DAB)X] complexes were prepared in a standard manner by replacement of two cis CO groups in the starting bromo- or chloro-pentacarbonylrhenium complexes with 1,4-diazabutadiene (DAB) ligands. Their pseudo-octahedral facial structures were established using FT-IR, 13C-NMR and 1H-NMR and confirmed by X-ray... 

A set of azacrown macrocyclic ligands bearing pyridine moiety (bp, 1p, 2p) were synthesized and characterized by single-crystal X-ray diffraction (SCXRD), elemental analysis, FT-IR, 1H and 13C NMR methods. The complexes of zinc tetraphenylporphyrin (ZnTPP) with the bp and 1p as the axial ligand were synthesized and characterized by single-crystal X-ray diffraction, elemental analysis, IR, 1H and 13C NMR, fluorescence, UV-vis, cyclic voltammetry, together with TD DFT calculations. By employing this method for ZnTPPbenz and ZnTPPH complexes elucidated that the pyridine moiety was bonded through the fifth- coordination site on the zinc metal atom. In the following study, the coordination... 

In the first project, we have described the preparation of quadruply linked naphthalimide compounds 3-6. These compounds showed weak and strong excimeric emissions in solid and solution states, respectively. The experimental and theoretical results showed that the adjacent naphthalimide rings were oriented in solution so that intramolecular interchromophoric interactions enhanced the quantum yield efficiencies. However, although the strong intramolecular π and solute-solvent interactions in solution were replaced by n→π*, inter- and intramolecular π-interactions in the solid state, the naphthalimide units were aligned so that the quantum yield efficiencies were diminished. Also, a rise in... 

In order to increase the mechanical properties and resistance of hydrogels to external damage, for their wide application in tissue engineering and medicine, self-healing two-grid hydrogels are used. Two-grid hydrogels with physical lattice have more advantages than two-grid hydrogels with chemical lattice because they have reversible and dynamic bonds, which in addition to increasing mechanical properties, also have self-healing properties. In order to achieve high mechanical properties, gelatin-based double-grid hydrogels with hydrogen bonding and metal-ligand interaction are designed. In the present paper, two-grid hydrogels consisting of gelatin network and other network of sodium... 

Mesoporous silica nanoparticles have broad application in drud delivery systems due to their porous structure, functionalization, biocompatibility, high surface area and pore volume. Neverthless, pure mesoporous silica nanoparticles without functionality were not smart material and could not release drug in triggered and controlled manner. For this reason, using smart polymeric coating would be considered. Polymer shells also provide colloidal stability, improved blood circulation lifetime and reduced toxicity which are crucial for efficient in vivo drug delivery. Inflammatory and tumor tissue have low pH and high temperature as compared to health tissue. Therefore, using pH and... 

In this treatise, the effect of type of macrocycle ring on the final structure of the complexes which made from them was investigated. For this purpose, by changing the 15-membered benzylic macrocycle with two pyridine pendant arms (2p), which was studied in our previous experiments (the effect of the position of the nitrogen atom of the pyridine ring in the side arm and the type of metal ion in the geometry of its complexes), two new macrocycles by adding a naphthalene rings instead of benzylic ringsin in 2p and increasing the ring size from 15 to 17 members, Lpy-naph and Lpy-benz were symthesized respectively. The molecular formula and structure of Lpy-naph and Lpy-benz were confirmed by... 

Viability and proliferation of cells in cell culture mainly depends on i) cell culture medium, ii) cell-cell interaction, and iii) the supporting scaffold. Among these factors, and within recent years, surface and mechanical properties of the supporting ECM has attracted many researchers. Experiment results show that the animal cell adhesion is accelerated on stiffer scaffolds. Electrical charge of the scaffold is also a determinant term in the kinetics of adhesion and on a relatively charged scaffold, one can expect an increment in kinetics of adhesion front movement. This is due to the natural negative charges of the cell wall membrane. In this thesis, an analytical model is proposed to... 

The aim of this study is to mimic water oxidizing complex to find new materials and also to understand their rules in this matter. To achieve this, manganese complexes containing 2,4,6-tris (2-pyridyl)-1,3,5-Triazine, 1,10-phenanthroline, 1,10-bipyridine, Schiff base, amino acids, 2,6-pyridinedicarboxylic acid, 2-pyridinecarboxylic acid have been synthesized and characterized by elemental analysis, IR, EPR, ESI-MS, electronic absorption spectroscopy, electrochemistry, X-ray diffraction and oxygen evolution in presence of oxone and Ce(IV). It is shown that the reaction between Mn(II) complexes containing 2,4,6-tris¬(2-pyridyl)-1,3,5-Triazine, 1,10-phenanthroline, 1,10-bipyridine,... 

In this project, multi-nucleated clusters of copper (I)-gold (I) and silver (I)-gold (I) were synthesized. Initially, two tetranuclear Au2Cu2 cluster complexes [Au2Cu2(μ-(PPh2)2py)2(μ-OH)](PF6)3, and [Au2Cu2Cl2(μ-(PPh2)2 py)2](OTf)2, have been prepared by the reactions of precursor complexes [Au2(μ-(PPh2)2py)2](OTf)2, and [Cu2(μ-(PPh2)2py)2(μ-SMe2)(OTf)2], with [Cu(NCCH3)4]PF6 and AuCl(SMe2), respectively. The crystal structures of two clusters were determined by X-ray crystallography, indicating a butterfly-shaped Au2Cu2 metal core for the first and a planar-shaped Au2Cu2 metal core for second cluster. In the first cluster, the Cu atoms occupy the edge-sharing bond, while in the second... 

In this project synthesis and characterization of a novel dioxomolybdenum(VI), with tetradentates Schiff base ligand which was soluble in water. The first step of complex synthesis was chloromethylation of salicylaldehyde and the second step was the reaction with the pyridine. After that salen ligand will be synthesized by reaction with ethylene diamine. In the presence of Mo(acac)₂(VI) the final product will be synthesized. The complex was characterized by spectroscopic methods such as UV, NMR, FT-IR and CHN. The synthetized complex was studied for olefin (aliphatic and aromatic) epoxidation as well as sulfide oxidation. It was more active in aliphatic olefins epoxidation than sulfide... 

In the present research, two series of N2O2- and N4O2-naphthadiaza-crown macrocyclic ligands with different macroring size, 15-21 memberd (L1-L7) were synthesized using direct method. The products were characterized by applying 1H and 13C NMR, IR spectroscopy, mass spectrometry and elemental analysis and in some cases by X-ray crystallography. Firstly, to study on emission properties of naphthadiaza-crown macrocyclic ligands as a fluorophore, we employed different amines as fluorescence quencher. It was observed that the quenching effects of 3o aliphatic amines like triethylamine were more pronounce than other group of amines. Also, the quenching constants for interactions of macrocyclic... 

In our previous work in this laboratory, macrocycle containingO_2 N_2 and O_2 N_3- donor set with various ring size were synthesized. The intraction of macrocyles with [60]fullerene were determined. In this research, we synthesized 22-membered aza-crown macrocycle ligand containing O_4 N_2- donor set and characterized by NMRspectroscopy. The intraction of macrocycle with [60]fullerene were also investigated by UV-Visible spectroscopy. The formation constant was determined applying Benesi--Hildebrand equation. The result has been showed that O_4 N_2 macrocyle had better complexation with [60]fullerene in comparision of O_2 N_3 and O_2 N_2 donor sets. Then, the interaction of O_4 N_2 with... 

Considerable effort has been directed in recent years towards the transition metal complex catalyzed oxidation of organic compounds. Herein the synthsis of the iron complex of bis(oxazoline) ligand as a novel catalyst is reported, and the catalytic activity of this complex in oxidation of sulfides is investigated. Bis(2-oxazolynil)methane as ligand is prepared by condensation of diethylmalonate with 2-aminoethanole in 1:2 molar ratio and finally corresponding complex is synthesized by the reaction between FeCl3.6H2O and Bis(2-Oxazolynil)methane in 1:1 molar ratio. The complex is characterized by using IR, UV-Vis, cyclic voltametery, conductometery and elemental analysis data. Moreover,... 

The aim of this study at the outset is synthesis of ligands with the ability to bridge formation between two groups i.e. C60 and Cobalt Schiff base complex (CoSALEN). Hence, four Schiff base ligands with pyridine electron donor moiety in one side, and such electron donor moiety pyridine, phenol and aniline in another side were synthesized and characterized by elemental analysis, 13C¬NMR, 1HNMR and IR Spectroscopy. In next step the interaction of these Schiff base ligands with CoSALEN complex and Fullerene C60, in the mixture of two solvents, i.e. toluene/dimethylsulfoxide and benzene/methanol was explored separately by UV-Visible Spectroscopy and their kinetic studies were also undertaken... 

Gold(I) complex of [Au2(μ-PAnP)Cl_2] (1) (PAnP = 9,10-bis(diphenylphosphino)anthracene) has been prepared from the reaction of AuCl(SMe2) with PAnP in a 2:1 molar ratio. The structure of 1 was determined using 1H NMR and 31P{1H} NMR spectroscopy in solution. The tetranuclear metallomacrocycle [Au4(μ-PAnP)2 (μ-4,4 AzoPy)2]OTf4 (2) (4,4 AzoPy = 4,4-Azopyridine) has been prepared from the reaction of complex 1 with AgOTf and 4,4-Azopyridine in a 1:2:1 molar ratio. The structure of 2 was characterized using X-ray crystallography in solid state, 1H NMR and 31P{1H} NMR spectroscopy, UV-Vis spectroscopy and photoluminescence spectroscopy in solution state. The 1 has bright green emission in solid... 

New dioxomolybdenum(VI) complex has been synthesized by reacting N-hydroxyphenyl-[5-(triphenylphosphonium)methyl]salicylideneamine chloride (PPh3-H2sap) as a water soluble ligand and [MoO2(acac)2] in ethanolic solution. The water soluble ligand (PPh3-H2sap) was prepared by reaction of 2-aminophenol with (3-formyl-4-hydroxybenzyl)triphenylphosphonium chloride as a water solublesalicylaldehyde derivative. The resulting complex with the formula [MoO2(PPh3-H2sap)(EtOH)] which contains an ethanol molecule in sixth site of coordination, was characterized by elemental analyses, 1H NMR,31P NMR, IR and UV-Vis spectroscopic studies. This complex was tested as a catalyst for the homogeneous...