Sharif Digital Repository

A linear and non-linear quantitative structure-activity relationship (QSAR) study is presented for modeling and predicting heparanase inhibitors' activity. A data set that consisted of 92 derivatives of 2,3-dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acid, furanyl-1,3-thiazol-2-yl and benzoxazol-5-yl acetic acids is used in this study. Among a large number of descriptors, four parameters classified as physico-chemical, topological and electronic indices are chosen using stepwise multiple regression technique. The artificial neural networks (ANNs) model shows superiority over the multiple linear regressions (MLR) by accounting 87.9% of the variances of antiviral potency of the heparanase... 

A quantitative structure-mobility relationship was developed to accurately predict the electrophoretic mobility of organic acids. The absolute electrophoretic mobilities (μ0) of a diverse dataset consisting of 115 carboxylic and sulfonic acids were investigated. A set of 1195 zero- to three-dimensional descriptors representing various structural characteristics was calculated for each molecule in the dataset. Classification and regression trees were successfully used as a descriptor selection method. Four descriptors were selected and used as inputs for adaptive neuro-fuzzy inference system. The root mean square errors for the calibration and prediction sets are 1.61 and 2.27, respectively,... 

The synthesis of 2-amino-3-aryl-5-substituted thiophenes as anti-inflammatory agents catalyzed by KF-Al2O3 under microwave irradiation is reported. Copyright © Taylor & Francis Group, LLC  

The hybrid-polymer nanocomposite poly(styrene-methyl methacrylate- acrylic acid) /nanoclay was synthesized by miniemulsion polymerization for novel use as a drilling fluid additive. Three low-solid-drilling fluids (bentonite-based; natural polymer-based; nanoclay-based) were formulated using the hybrid nanocomposite as an additive and their rheological performance compared. The polymer/clay hybrid nanoparticles significantly improve rheological and filtration properties of the drilling fluids and they remain stable at high pressure, high temperature and harsh salinity conditions. The fluids’ filtration properties improve as the concentration of the polymer/nanoclay-hybrid-nanoparticles... 

A series of new ternary zinc(II) complexes [Zn(L1-10)(phen)], where phen is 1,10-phenanthroline and H2L1-10 = tridentate Schiff base ligands derived from the condensation of amino acids (glycine, l-phenylalanine, l-valine, l-alanine, and l-leucine) and salicylaldehyde-5-sulfonates (sodium salicylaldehyde-5-sulfonate and sodium 3-methoxy-salicylaldehyde-5-sulfonate), have been synthesized. The complexes were characterized by elemental analysis, IR, UV-vis, 1H NMR, and 13C NMR spectra. The IR spectra of the complexes showed large differences between νas(COO) and νs(COO), Δν (νas(COO) - νs(COO)) of 191-225 cm-1, indicating a monodentate coordination of the carboxylate group. Spectral data... 

A novel superabsorbent hydrogel composite based on kappa-carrageenan (κC) was prepared by graft copolymerisation of acrylic acid (AA) in the presence of kaolin using methylenebisacrylamide (MBA) as a crosslinking agent and ammonium persulfate (APS) as an initiator. The synthetic variables (i.e. AA, MBA and APS concentration, and the amount of kaolin) affecting the water absorbency of the resulting superabsorbent composite were studied. Evidence of grafting and kaolin interaction was obtained by comparing the FTIR spectra of the initial substrates and of the superabsorbent composite. A new absorption band at 1722 cm-1 in the composite spectrum confirmed the kaolin-organic polymer linkage.... 

In this paper, synthesis and swelling behavior of a novel superabsorbent hydrogel based on kappa carrageenan (κC) and polyacrylonitrile (PAN) was investigated. To achieve partially hydrolyzed κC-PAN hydrogel, physical mixture of κC and PAN was hydrolyzed by NaOH solution. During alkaline hydrolysis, the nitrile groups of PAN are converted to a mixture of hydrophilic carboxamide and carboxylate groups follow by in situ crosslinking of the grafted PAN chains. The reaction variables affecting on the swelling capacity of the hydrogel were systematically optimized to achieve a hydrogel with swelling capacity as high as possible. Under the optimized conditions concluded, super swelling hydrogel... 

This research provides an atomistic picture of the role of ions in modulating the microstructural features of an oil-contaminated calcite surface. This is of crucial importance for the rational design of ion-engineered waterflooding, a promising technique for enhancing oil recovery from carbonate reservoirs. Inspired by a conventional lab-scale procedure, an integrated series of molecular dynamics (MD) simulations were carried out to resolve the relative contribution of the major ionic constituent of natural brines (i.e., Na+, Cl-, Mg2+, Ca2+, and SO42-) when soaking an oil-bearing calcite surface in different electrolyte solutions of same salinity, namely, CaCl2, MgCl2, Na2SO4, MgSO4, and... 

Herein, poly (acrylic acid) (PAA) microgels were synthesized via alcohol type cross-linked by a free radical precipitation polymerization approach. At the first time, 1,6-hexanediol (1–6 diol), trimethylolpropane (TMP), and pentaerythritol (PEN) were selected as multifunctional cross- linking agent to synthesize cross-linked poly(acrylic acid) microgels. Alcohol type cross-linking agents can connect the PAA chains. The cross-linking reaction takes place due to reaction between hydroxyl groups of various cross-linkers and carboxyl groups of PAA chains. All of the hydroxyl groups do not participate in the reaction with acid groups of polymer chains through the polymerization stage; therefore,... 

In this study, four types of tetrabutylphosphonium carboxylate ionic liquids (ILs) were synthesized and used for a one-pot transesterification of wet Chlorella vulgaris (C. vulgaris) microalgae into fatty acid methyl esters (FAME) in the presence of methanol, as well as refined oils (sunflower, canola, and corn oil). The resulting process removed the need for complete drying and lipid extraction steps typically needed for biodiesel production from microalgae. The leading candidate ionic liquid catalyst, tetrabutylphosphonium formate ([P4444][For]), was further optimized using response surface methodology to minimize material consumption, increase water compatibility, reduce processing time... 

The biological identity of nanoparticles (NPs) is established by their interactions with a wide range of biomolecules around their surfaces after exposure to biological media. Understanding the true nature of the biomolecular corona (BC) in its native state is, therefore, essential for its safe and efficient application in clinical settings. The fundamental challenge is to visualize the biomolecules within the corona and their relationship/association to the surface of the NPs. Using a synergistic application of cryo-electron microscopy, cryo-electron tomography, and three-dimensional reconstruction, we revealed the unique morphological details of the biomolecules and their... 

In this study, a series of highly swelling hydrogels based on sodium alginate (NaAlg) and polymethacrylamide (PMAM) was prepared through free radical polymerization. The graft copolymerization reaction was performed in a homogeneous medium and in the presence of ammonium persulfate (APS) as an initiator and N,N'-methylenebisacrylamide (MBA) as a crosslinker. The crosslinked graft copolymer, alginate-graft-polymethacrylamide (Alg-g-PMAM), was then partially hydrolyzed by NaOH solution to yield a hydrogel, hydrolyzed alginate-graft-polymethacrylamide (H-Alg-g-PMAM). During alkaline hydrolysis, the carboxamide groups of Alg-g-PMAM were converted into hydrophilic carboxylate anions. Either the... 

In this work, the group contribution approach has been used in combination with the linear isotherm regularity (LIR) equation of state to estimate pvT properties of primary, secondary and tertiary alcohols, ketones and 1-carboxylic acid. In addition, the isothermal compressibility and thermal expansion coefficient of these compounds have been predicted. We assume each of these organic compounds as a hypothetical mixture of methyl, methylene and a functional group, in which the interaction potential of each pair is assumed to be the average effective pair potential. Then, the LIR equation of state (EOS) has been extended to such a hypothetical mixture. Three basic compounds, namely propane,... 

Metal pH50 and ΔpH50 values were determined and compared for a number of organic systems to select a synergistic system for the separation of Cd from Zn. The largest ΔpH50(Zn-Cd) value was obtained with HRJ-4277 (nonylsalicylic acid)/Cyanex 471X (triisobutyl phosphine sulphide or TIBPS) system and reached 1.53 pH units, indicating excellent separation of Cd from Zn with this system. Shellsol 2046 was chosen as the diluent of the system due to its larger ΔpH50(Zn-Cd) and excellent phase separation compared with other diluents. Distribution isotherms and subsequent McCabe-Thiele diagrams indicate that 99% Cd could be extracted in two stages at pH 3.80 and A / O ratio of 1.5 : 1. The extraction... 

4-Amino-2-chloroperbenzoic acid supported on silica gel was found to be a versatile and efficient oxidant for the oxidation of aldehydes and ketones to the corresponding carboxylic acids and esters. Copyright © Taylor & Francis, Inc  

Phenolic compounds and carboxylic acids are methylated with dimethyl carbonate in the presence of a catalytic amount of BF3· OEt2, DBU, or KOH, in good to excellent yields under microwave irradiation and solvent-free conditions  

A hybrid method consisting of principal component analysis (PCA), multiple linear regressions (MLR), and artificial neural network (ANN) was developed to predict the retention time of 149 C3 - C12 volatile organic compounds for a DB-1 stationary phase. PCA and MLR methods were used as feature-selection tools, and a neural network was employed for predicting the retention times. The regression method was also used as a calibration model for calculating the retention time of VOCs and investigating their linear characteristics. The descriptors of the total information index of atomic composition, IAC, Wiener number, W, solvation connectivity index, Xlsol, and number of substituted aromatic... 

Three isomers of diethyl 3,3-thiodipropenoate (DETDP) have been prepared as new compounds by the solvent free reaction of ethyl propiolate and thioamides or sodium sulfide in a short time and high yields  

Although Multi-Walled Carbon NanoTubes (MWCNTs) are found to influence the rheological behavior of drilling fluids, there are yet some controversies regarding their performance towards reducing formation damage induced by the invasion of water-based drilling fluids (WBFs). To address this important question, we synthesized novel nanocomposite materials via modifying the MWCNT via varying the proportion of carboxylated MWCNTs to PolyVinyl Alcohol (PVA). These nanocomposites were then used to make nano-based drilling-fluids (NDFs). The performance of the NDFs was evaluated by a set of rheological behavior tests, filtration experiments, and core-scale mud flow tests. To distinguish between the... 

Herein, poly (acrylic acid) (PAA) microgels were synthesized via alcohol type cross-linked by a free radical precipitation polymerization approach. At the first time, 1,6-hexanediol (1–6 diol), trimethylolpropane (TMP), and pentaerythritol (PEN) were selected as multifunctional cross- linking agent to synthesize cross-linked poly(acrylic acid) microgels. Alcohol type cross-linking agents can connect the PAA chains. The cross-linking reaction takes place due to reaction between hydroxyl groups of various cross-linkers and carboxyl groups of PAA chains. All of the hydroxyl groups do not participate in the reaction with acid groups of polymer chains through the polymerization stage; therefore,...