Refine your search
Collections
Co-Authors
Journals
A B C D E F G H I J K L M N O P Q R S T U V W X Y Z All
Najafi, Meysam
- Theoretical Investigation of Antioxidant Activity of Hydroxy-Quinoline Derivatives and their Delivery Via Boron Nitride Nanocage in Gas Phase and Solvent
Abstract Views :271 |
PDF Views:67
Authors
Affiliations
1 Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah 67149-67346, IR
1 Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah 67149-67346, IR
Source
Current Science, Vol 113, No 09 (2017), Pagination: 1746-1749Abstract
The antioxidant activity of hydroxy-quinoline derivatives was studied in gas phase and solvent. Results indicate that substituents in hydroxy-quinoline decrease the bond dissociation enthalpy and ionization potential values and thus increase the antioxidant activity of hydroxy-quinoline. Results also show that NHMe hydroxy-quinoline has the highest antioxidant activity. The ability and potential of boron nitride (B36N36) nanocage in the delivery of hydroxy-quinoline derivatives via DFT method was studied. Results show that adsorption of hydroxy-quinoline derivatives on the surface of B36N36 nanocage was exothermic. There were linear dependencies between antioxidant parameters and adsorption energy (Ead) values of hydroxy-quinoline derivatives. We thus propose to synthesize novel hydroxy-quinoline derivatives with higher anti-oxidant activity.Keywords
BN Nanocage, DFT and Solvent, Drug Delivery, Hydroxy-Quinoline.Full Text
References
- Bolton, J. L., Trush, M. A., Penning, T. M., Dryhurst, G. and Monks, T. J., Role of quinones in toxicology. Chem. Res. Toxicol., 2000, 13, 135–160.
- Buege, J. A. and Aust, S. D., Microsomal lipid peroxidation. Methods Enzymol., 1978, 52, 302–310.
- Cao, G., Alessio, H. M. and Culter, R. G., Oxygen radical absorbance capacity assay for antioxidant free radicals. Biol. Med., 1993, 14, 303–311.
- Chanda, S. and Dave, R., In vitro models for antioxidant activity evaluation and some medicinal plants possessing antioxidant properties: an overview. Afr. J. Microbiol. Res., 2009, 3, 981–996.
- Wright, J. S., Johnson, E. R. and Dilabio, G. A., Predicting the activity of phenolic antioxidants: theoretical method, analysis of substituent effects, and application to major families of antioxidants. J. Am. Chem. Soc., 2001, 123, 1173–1183.
- Zhang, H. Y. and Ji, H. F., S–H proton dissociation enthalpies of thiophenolic cation radicals: a DFT study. J. Mol. Struct. THEOCHEM, 2003, 663, 167–174.
- Foti, M. C., Daquino, C. and Geraci, C., Electron-transfer reaction of cinnamic acids and their methyl esters with the DPPH radical in alcoholic solutions. J. Org. Chem., 2004, 69, 2309–2314.
- Litwinienko, G. and Ingold, K. U., Abnormal solvent effects on hydrogen atom abstraction. Novel kinetics in sequential proton loss electron transfer chemistry. J. Org. Chem., 2005, 70, 8982–8990.
- Wang, L. F. and Zhang, H. Y., A theoretical study of the different radical-scavenging activities of catechin, quercetin, and a rationally designed planar catechin. Bioorg. Chem., 2005, 33, 108–115.
- Machado, M., Mota, R. and Piquini, P., Electronic properties of BN nanocones under electric fields. Microelectron J., 2003, 34, 545–547.
- Halpern, J. B., Bello, A., Gilcrease, J., Harris, G. L. and He, M., Biphasic GaN nanowires: growth mechanism and properties. Microelectron J., 2009, 40, 316–318.
- Beheshtian, J., Kamfiroozi, M., Bagheri, Z. and Ahmadi, A., B12N12 nano-cage as potential sensor for NO2 detection. Chin. J. Chem. Phys., 2012, 25, 60–64.
- Ahmadi, A., Beheshtian, J. and Kamfiroozi, M., Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs. J. Mol. Model., 2012, 18, 1729–1734.
- Dinadayalane, T. C., Murray, J. S., Concha, M. C., Politzer, P. and Leszczynski, J., Reactivities of sites on (5,5) single-walled carbon nanotubes with and without a Stone–Wales defect. J. Chem. Theory Comput., 2010, 6, 1351–1357.
- Schmidt, M. et al., General atomic and molecular electronic structure system. J. Comput. Chem., 1993, 14, 1347–1363.
- Grimme, S., Accurate description of van der Waals complexes by density functional theory including empirical corrections. J. Comput. Chem., 2004, 25, 1463–1471.
- Andzelm, J. and Kolmel, C., Incorporation of solvent effects into density functional calculations of molecular energies and geometries. J. Chem. Phys., 1995, 103, 9312–9320.
- Gan, L. H. and Zhao, J. Q., Theoretical investigation of [5,5], [9,0] and [10,10] closed WCNTs. Physica E, 2009, 41, 1249–1252.
- Beheshtian, J., Peyghan, A. A. and Bagheri, Z., Adsorption and dissociation of Cl2 molecule on ZnO nanocluster. Appl. Surf. Sci. 2012, 258, 8171–8176.
- Krechkivska, O. et al., H and D attachment to naphthalene: spectra and thermochemistry of cold gas -1-C10H9 and 1-C10H8D radicals and cations. J. Phys. Chem. A, 2015, 119, 3225–3232.
- Boys, S. F. and Bernardi, F., The calculation of small molecular interactions by the 238 differences of separate total energies. Some procedures with reduced errors. Mol. Phys., 1970, 19, 553–566.
- Mikulski, D., Eder, K. and Molski, M., Quantum chemical study on relationship between structure and antioxidant properties of hepatoprotective compounds occurring in Cynara scolymus and Silybum marianum. J. Theor. Comput. Chem., 2014, 13, 1450004.
- Fu, T., Wu, X., Xiu, Z., Wang, J., Yin, L. and Li, G., Understanding the molecular mechanism of binding modes of aurora an inhibitors by long timescale GPU dynamics. J. Theor. Comput. Chem., 2013, 12, 1341003.
- Zhang, J., Zu, J., Chen, P., Yu, D., Yang, Y. and Wu, Y., Theoretical studies on interaction mechanisms between emodin of anthraquinones and catalytic zinc ion in matrix metalloproteinases. J. Theor. Comput. Chem., 2013, 12, 1350023.
- Raissi, H., Farzad, F., Eslamdoost, S. and Mollania, F., Conformational properties and intramolecular hydrogen bonding of 3-amino-propeneselenal: an ab initio and density functional theory studies. J. Theor. Comput. Chem., 2013, 12, 1350025.
- Ling, B., Zhang, R., Wang, Z., Liu, Y. and Liu, C., Study on the interactions of SMAC mimetics with XIAP-BIR3 domain by docking and molecular dynamics simulations. J. Theor. Comput. Chem., 2010, 9, 797–812.
- Zhang, Z. Q., Kwok, R. Y., Chow, K., Zhou, H. W., Li, J. L. and Cheung, H. Y., An ab initio study on the structure–cytotoxicity relationship of terpenoid lactones based on the Michael reaction between their pharmacophores and l-cysteine-methylester-1. J. Theor. Comput. Chem., 2008, 7, 347–356.
- Liao, S. Y., Qian, L., Chen, J. C., Shen, Y. and Zheng, K. C., 2D/3D-QSAR study on analogues of 2-methoxyestradiol with anticancer activity. J. Theor. Comput. Chem., 2008, 7, 287–301.
- Yuan, Q., Zhou, L. and Gao, Y., The hydrolysis mechanism of the anticancer agent trans dichloro (ammine) (quinoline) platinum complex: a theoretical study. J. Theor. Comput. Chem., 2008, 7, 381–395.
- Kuzmanovic, S., Markov, S. and Barna, D., Relationship between the lipophilicity and antifungal activity of some benzimidazole derivatives. J. Theor. Comput. Chem., 2007, 6, 687–698.
- Cui, Y. S., Zhao, L. J., Liu, Y. D. and Zhong, R. G., Theoretical study on internal rotation of nitrosoureas and toxicological analysis. J. Theor. Comput. Chem., 2007, 6, 245–253.
- Wu, W. J., Chen, J. C., Qian, L. and Zheng, K. C., QSAR and molecular design of benzoacronycine derivatives as antitumor agents. J. Theor. Comput. Chem., 2007, 6, 223–231.
- Riahi, S., Ganjali, M. R. and Norouzi, P., Quantum mechanical description of the interactions between DNA and 9,10-anthraquinone. J. Theor. Comput. Chem., 2008, 7, 317–329.
- Bordwell, F. G. and Cheng, J. P., Substituent effects on the stabilities of phenoxyl radicals and the acidities of phenoxyl radical cations. J. Am. Chem. Soc., 1991, 113, 1736–1743.
- Klein, E. and Lukes, V., Study of gas – O–H bond dissociation enthalpies and ionization potentials of substituted phenols – applicability of ab initio and DFT/B3LYP methods. Chem. Phys., 2006, 330, 515–525.
- Klein, E., Rimarcik, J. and Lukes, V., DFT/B3LYP study of the O–H bond dissociation enthalpies and proton affinities of paraand meta-substituted phenols in water and benzene. Acta Chim. Slovaca, 2009, 2, 37–51.
- Chandra, A. K. and Uchimaru, T., The O–H bond dissociation energies of substituted phenols and proton affinities of substituted phenoxide ions: a DFT study. Int. J. Mol. Sci., 2002, 3, 407–422.
- Lee, C., Yang, W. and Parr, R. G., Development of the Colle–Salvetti correlation–energy formula into a functional of the electron density. Phys. Rev. B, 1988, 37, 785–789.
- Klein, E. and Lukes, V., DFT/B3LYP study of the substituent effect on the reaction enthalpies of the individual steps of single electron transfer–proton transfer and sequential proton loss electron transfer mechanisms of phenols antioxidant action. J. Phys. Chem. A, 2006, 110, 12312–12320.
- Anti-Inflammatory Activity of Synthesized Diarylpentenedione Derivatives and their Drug Delivery with Silicon-Nanotube (7,7)
Abstract Views :239 |
PDF Views:77
Authors
Affiliations
1 School of Electronics, Vignan's Foundation for Science, Technology and Research, Guntur - 522 213, IN
2 Department of Biology, Education College, University of Al-Qadisiyah, Al Diwaniyah, Qadisiyyah, IQ
3 Department of Management Sciences, COMSATS University, Islamabad Vehari Campus, PK
4 Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah 67149-67346, IQ
1 School of Electronics, Vignan's Foundation for Science, Technology and Research, Guntur - 522 213, IN
2 Department of Biology, Education College, University of Al-Qadisiyah, Al Diwaniyah, Qadisiyyah, IQ
3 Department of Management Sciences, COMSATS University, Islamabad Vehari Campus, PK
4 Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah 67149-67346, IQ
Source
Current Science, Vol 116, No 3 (2019), Pagination: 468-472Abstract
Earlier studies have confirmed that diarylpentenedione derivaties 1a and 1c have the highest and the lowest anti-inflammatory activity respectively. In this work, the interactions of diarylpentenedione derivatives 1a-1c with Si-nanotube (7,7) were studied and quantum molecular descriptors of the diarylpentenedione derivatives were calculated. Results showed that 1a-1c can interact with Si-nanotube (7,7) significantly and so their adsorptions were possible from an energetic viewpoint. Results also indicated that adsorption thermodynamic values of 1a on Si-nanotube (7,7) were higher than those of 1b and 1c. Therefore 1a has the highest chemical potential and electrophilicity index values. Thus the obtained theoretical and published experimental trends of anti-inflammatory activity of 1a-1c were similar.Keywords
Adsorption Energy, Anti-Inflammatory and Chemical Potential, Diarylpentenedione Derivatives, Silicon Nanotube.Full Text
References
- Blagg, J., Structure-activity relationships for in vitro and in vivo toxicity. Annu. Rep. Med. Chem., 2006, 41, 353–368.
- Razavi, R., Hosseini, S. M. A. and Ranjbar, M., Production of nanosized synthetic rutile from ilmenite concentrate by sonochemical HCl and H2SO4 leaching. Iran. J. Chem. Chem. Eng., 2014, 33, 29–36.
- Razavi, R., Kardani, M. N., Ghanbari, A., Lariche, M. J. and Baghban, A., Utilization of LSSVM algorithm for estimating synthetic natural gas density. Petrol. Sci. Technol., 2018, 36, 807–812.
- Parsaee, Z., Karachi, N. and Razavi, R., Ultrasound assisted fabrication of a novel optode base on a triazine based Schiff base immobilized on TEOS for copper detection. Ultrason. Sonochem., 2018, 47, 36-46.
- Zahedifar, M., Razavi, R. and Sheibani, H., Reaction of (chloro carbonyl) phenyl ketene with 5-amino pyrazolones: Synthesis, characterization and theoretical studies of 7-hydroxy-6-phenyl-3(phenyldiazenyl) pyrazolo[1,5-a]pyrimidine-2,5(1H,4H)-dione derivatives. J. Mol. Struct., 2016, 1125, 730–735.
- Karachi, N., Hosseini, M., Parsaee, Z. and Razavi, R., Novel high performance reduced graphene oxide based nanocatalyst decorated with Rh2O3/Rh-NPs for CO2 photoreduction. J. Photochem. Photobiol. A. Chem., 2018, 364, 344–354.
- Seyedi, S. H., Saray, B. N. and Nobari, M. R. H., Using interpolation scaling functions based on Galerkin method for solving nonNewtonian fluid flow between two vertical flat plates. Appl. Math. Comput., 2015, 269, 488–496.
- Moraga, R. J. and Rabiei Hosseinabad, E., A system dynamics approach in air pollution mitigation of metropolitan areas with sustainable development perspective: a case study of Mexico City. J. Appl. Environ. Biol. Sci., 2017, 7, 164–174.
- Feili, H. R., Ahmadian, P. and Rabiei, E., Life cycle assessment of municipal solid waste systems to prioritize and compare their methods with multi-criteria decision making. OAJRE, 2014, 39, 1–12.
- Azhiri, R. B., Sola, J. F., Tekiyeh, R. M., Javidpour, F. and Bideskan, A. S., Analyzing of joint strength, impact energy, and angular distortion of the ABS friction stir welded joints reinforced by nanosilica addition. Int. J. Adv. Manuf. Technol., 2018, 1, 1–14.
- Azhiri, R. B., Tekiyeh, R. M., Zeynali, E., Ahmadnia, M. and Javidpour, F., Measurement and evaluation of joint properties in friction stir welding of ABS sheets reinforced by nanosilica addition. Measurement, 2018, 127, 198–204.
- Ketabchy, M., Sample, D. J., Wynn-Thompson, T. and Yazdi, M. N., Thermal evaluation of urbanization using a hybrid approach. J. Environ. Manage., 2018, 226, 457–475.
- Joshaghani, M., Ghasemi-Fare, O. and Ghavami, M., Experimental investigation on the effects of temperature on physical properties of sandy soils. IFCEE, 2018, 1, 675–685.
- Khodabandeh, E., Rozati, S. A., Joshaghani, M., Akbari, O. A., Akbari, S. and Toghraie, D., Thermal performance improvement in water nanofluid/GNP–SDBS in novel design of double-layer microchannel heat sink with sinusoidal cavities and rectangular ribs. J. Therm. Anal. Calorim., 2018, 1, 1–13.
- Jafarzadeh, F., Jahromi, H. F., Yoosefi, S., Sehizadeh, M., Joshaghani, M. and Alavi, M., Dynamic response of buried gas pipelines due to earthquake induced landslides by nonlinear numerical modeling. In The 15th World Conference on Earthquake Engineering, Beijing, China (15WCEE), 2012.
- Pourmand, G., Safavi, M., Ahmadi, A., Houdeh, E., Noori, M., Mashhadi, R. and Pourmand, N., A silver lining for early diagnosis of prostate cancer. Urol. J., 2016, 13, 2845–2848.
- Bakhshi, H., Khodabandeh, E., Akbari, O., Toghraie, D., Joshaghani, M. and Rahbari, A., Investigation of laminar fluid flow and heat transfer of nanofluid in trapezoidal microchannel with different aspect ratios. Int. J. Numer. Method H., 2018, 1, 1–13.
- Pirbazari, A. E., Monazzam, P. and Kisomi, B. F., Desalin. Co/TiO2 nanoparticles: preparation, characterization and its application for photocatalytic degradation of methylene blue. Water Treat., 2017, 63, 283–292.
- Ebrahimian Pirbazari, A., Fakhari Kisom, B. and Ghamangiz Khararoodi, M., Anionic surfactant-modified rice straw for removal of methylene blue from aqueous solution. Desalin. Water Treat., 2016, 57, 18202–18216.
- Momtazan, M., Niyakan, M., Jaderi, T. and Hoseini Ahangari, S. A., The amount of scientific production of Ahvaz Jundishapur university of medical sciences on pubmed in 2000–2013. Res. J. Med. Sci., 2016, 10, 49–53.
- Leopoldini, M., Marino, T., Russo, N. and Toscano, M., Antioxidant properties of phenolic compounds: H-atom versus electron transfer mechanism. J. Phys. Chem. A, 2004, 108, 4916–4922.
- Nam, P. C., Nguyen, M. T. and Chandra, A. K., Assessment of the importance of changes in ground-state energies on the bond dissociation enthalpies of the O–H bonds in phenols and the S–H bonds in thiophenols. J. Phys. Chem. A, 2006, 110, 10904-10911.
- Mohajeri, A. and Asemani, S. S., Theoretical investigation on antioxidant activity of vitamins and phenolic acids for designing a novel antioxidant. J. Mol. Struct: (Theochem), 2009, 930, 15–20.
- Rimarcik, J., Lukes, V., Klein, E., Griesser, M. and Kelterer, A., Theoretical study of structure and electronic properties of cyanosubstituted pyrroles. Chem. Phys., 2008, 353, 177–184.
- Brinck, T., Haeberline, M. and Jonsson, M., Theoretical study of X–H bond energetics (X = C, N, O, S) application to substituent effects, gas phase acidities, and redox potentials. J. Am. Chem. Soc., 1997, 119, 4239–4244.
- Klein, E. and Lukes, V., Proton Affinities of para- and meta-substituted phenols in water. Chem. Phys., 2006, 330, 515–525.
- Najafi, M., Zahedi, M. and Klein, E., DFT/B3LYP study of the solvent effect on the reaction enthalpies of homolytic and heterolytic OH bond cleavage in mono-substituted chromans. Comput. Theor. Chem., 2011, 978, 16–28.
- Klein, E., Lukes, V. and Cibulkova, Z., Quantum-chemical study of C–H bond dissociation enthalpies of various small non-aromatic organic molecules. J. Mol. Struct.: (Theo-chem.), 2006, 758, 149–159.
- Kumar, D., Kumar, N. M. and Sundaree, S., A facile synthesis of novel bis-(indolyl)-1,3,4-oxadiazoles as potent cytotoxic agents. Eur. J. Med. Chem., 2010, 45, 1244–1249.
- Sadasivam, K. and Kumaresan, R., Theoretical investigation on the antioxidant behavior of chrysoeriol and hispidulin flavonoid compounds a DFT study. Comput. Theor. Chem., 2011, 963, 227-235.