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Quantum-Chemical Modeling of Cyclic Peptide-Selenium Nanoparticle as an Anticancer Drug Nanocarrier
Sara Moghimi,Ali Morsali,Mohammad M. Heravi,Safar Ali Beyramabadi 대한화학회 2020 Bulletin of the Korean Chemical Society Vol.41 No.1
Using cyclooctaglycine and Se8 ring model for cyclic peptide (CP) and selenium nanoparticle (SeNP), fifteen noncovalent configurations for the functionalization of gemcitabine (GCB) anticancer drug on cyclic peptide-selenium nanoparticle (CPSeNP) have been studied. In addition to the solvation and binding energies, quantum molecular descriptors were also investigated at M06-2X/6-31G**. According to the large negative values of binding energies, the noncovalent structures (CPSeNP/GCB1-15) exhibit significant energetic stability. The solvation energies demonstrated that solubility of GCB and SeNP increases which is a major factor in any anticancer drug delivery system. The important role of intermolecular hydrogen bonds and Se?X interactions in CPSeNPs was revealed by atoms in molecules (AIM) analysis (X = O, N, C, F, H). Se?X interactions in all configurations are weak interactions. The configurations in which GCB drug is placed parallel to the carrier and interacts simultaneously with CP and SeNP are more stable (more negative energy) than those in which GCB interacts with only CP or SeNP.
Sodium Silicate-catalyzed Multicomponent Synthesis of Pyridine Dicarbonitriles
Heravi, Majid M.,Khorshidi, Maliheh,Beheshtia, Yahia. Sh.,Baghernejad, Bita Korean Chemical Society 2010 Bulletin of the Korean Chemical Society Vol.31 No.5
Pyridine dicarbonitriles have been synthesized good yields via a one-pot multi.component reaction of aldehyde, malononitrile, and thiol in the presence of sodium silicate as a catalyst in ethanol.
Fe/Al-MCM-41: An Efficient and Reusable Catalyst for the Synthesis of Quinoxaline Derivatives
Heravi, Majid. M.,Hosseini, Mariam,Oskooie, Hossein A.,Baghernejad, Bita Korean Chemical Society 2011 대한화학회지 Vol.55 No.2
Fe/Al-MCM-41을 촉매로 사용하여, 1,2-diamines과 1,2-dicarbonyl 화합물을 축합반응을 통하여 quinoxaline 계 화합물을 좋은 수율로 합성하였다. Fe/Al-MCM-41was found to be an effective catalyst for the synthesis of quinoxaline derivatives from the condensation of the 1,2-diamines and 1,2-dicarbonyl compounds in good yields. The catalyst is recyclable and reusable.
Sodium Silicate-catalyzed Multicomponent Synthesis of Pyridine Dicarbonitriles
Majid M. Heravi,Maliheh Khorshidi,Sh. Beheshtia,Bita Baghernejad 대한화학회 2010 Bulletin of the Korean Chemical Society Vol.31 No.5
Pyridine dicarbonitriles have been synthesized good yields via a one-pot multi–component reaction of aldehyde,malononitrile, and thiol in the presence of sodium silicate as a catalyst in ethanol.
Moussavi, A. Heravi,Ahouei, M.,Nassiry, M.R.,Javadmanesh, A. Asian Australasian Association of Animal Productio 2006 Animal Bioscience Vol.19 No.5
The objective of this study was to evaluate the association of genetic differences in the bovine leptin gene and milk yield, reproduction, body condition score (BCS), and plasma glucose level in Iranian Holstein cows. In total, two hundred and thirty eight cows were used and genotyped for a restricted fragment length polymorphism at the leptin gene locus. Two genotypes, AA and AB, have been distinguished which have the frequencies of 0.89 and 0.11, respectively. The genotypes were distributed according to the Hardy - Weinberg equilibrium ($x^2$ = 0.733). During the first 12 wk of lactation, milk yield and composition, live weight, BCS and plasma glucose were measured in 50 cows. Data were analyzed based on a repeated measures ANOVA. During this period, milk yield and composition, live weight, BCS and plasma glucose level were similar among the genotypes. The first cumulative 60-d milk yield, 305-d milk yield, days to first breeding, days open and days from first breeding to conception using previous lactation records were also analyzed using Standard Least Square within mixed models. Fixed effects were year, season, parity and age at calving, and sire. For the reproductive traits the cumulative first 60-d milk yield was also added to the model. Animal was fitted as a random effect. A significant association was detected between the RFLP-AB genotype and 305-d milk yield (p<0.05). The first 60-d cumulative milk yield was similar for the two genotypes (p = 0.21) and tended to be higher in the heterozygous cows. The heterozygous genotypes at the above mentioned locus had a trend to better reproductive performance than the homozygous. The results demonstrate that the RFLP B-allele can yield a higher 305-d milk production with a trend to better reproductive performance.
A. Hafizi,A. AHMADPOUR,M. Koolivand-Salooki,M.M. Heravi,F.F. Bamoharram 한국공업화학회 2013 Journal of Industrial and Engineering Chemistry Vol.19 No.6
Design of experiments (DOE) and artificial neural networks (ANNs) were successfully applied for studying the operating parameters of benzene alkylation with 1-decene over H14[NaP5W30O110]/SiO2catalyst. In this reaction catalyst loading, catalyst weight percent and benzene to 1-decene molar ratio (Bz/C10) were chosen as independent variables in experimental design. Prediction of 1-decene conversion and 2-phenyldecane selectivity was performed applying response surface method (RSM) and ANN models. Final selected multi-layer (3-6-2-2) ANN model resulted a coefficient of determination (R2)of 0.95 for 1-decene conversion and 0.99 for 2-phenyldecane selectivity, while the R2 of RSM was 0.93and 0.92 for these two parameters.
Brønsted Acidic Ionic Liquids as Efficient Catalysts for Clean Synthesis of Carbamatoalkyl Naphthols
Niloofar Tavakoli-Hoseini,Majid M. Heravi,Fatemeh F. Bamoharram,Abolghasem Davoodnia 대한화학회 2011 Bulletin of the Korean Chemical Society Vol.32 No.3
Under mild conditions and without any additional organic solvent, synthesis of carbamatoalkyl naphthols could be carried out in the present of two halogen-free Brønsted acidic ionic liquids, 3-methyl-1-(4-sulfonic acid)butylimidazolium hydrogen sulfate and N-(4-sulfonic acid)butylpyridinium hydrogen sulfate. A wide range of aromatic aldehydes easily undergo condensation with β-naphthol and methyl or benzyl carbamate to afford the desired products of good purity in excellent yields. The present methodology offers several advantages such as a simple procedure with an easy work-up, short reaction times, and excellent yields. The catalysts could be recycled and reused for several times without substantial reduction in their catalytic activities.