The addition of ether increased the polarity of B(C 6F 5) 3, rendering it soluble in water.
#Gaussian 09w citation software#
Gaussian 09W simulation software was used to calculate and optimize changes in the bond lengths and angles of B(C 6F 5) 3 after ether was added to the system. Consistent with previous literature, initiator activity was positively correlated with temperature unlike in traditional cationic polymerization. Several types of surfactants were used, including the cationic surfactant CTAB, non-ionic surfactant NP-40, and anionic surfactant SDBS, and the influences of initiator concentration and temperature on polymerization were investigated. In this paper, a CumOH/B(C 6F 5) 3/Et 2O system was used to initiate the aqueous polymerization of p-methylstyrene through suspension and emulsion methods. 11566, CairoAqueous cationic polymerization has attracted considerable interest as a novel polymerization technique, because it conforms to the “green chemistry” trend and challenges the concept of traditional cationic polymerization. 2455, Riyadh 11451, Biochemistry Department, Faculty of Science Ain Shams University, Abbasaya, P.O. 12622 Cairo, Department of Botany and Microbiology, College of Science, King Saud University, P.O. DarwishĪffiliation:Green Chemistry Department, National Research Center, Dokki, P.O. Title:Synthesis, Antitumor Activity, Molecular Docking and DFT Study of Novel Pyrimidiopyrazole DerivativesĪuthor(s):Asmaa M. Keywords: Enaminonitrile, aminopyrazole, antitumor activity, molecular docking, 4hdq synthase complex, computationalįrisch, M.J. Furthermore, the optimized compounds utilize Gaussian 09W.Ĭonclusion: In the optimized pyrimidiopyrazole derivatives, 6b showed better antitumor activity HeG-2 againstĥ-flurouracil due to its energy and confirmed more potent of hydrogen bond interaction with protein pocket. IC50 =12.6 μg/ml and interacted it with 4hdq synthase complex with ΔE=-4.5Kcal/mol and with short distance Results and Discussion: The synthesized pyrimidiopyrazole derivative 6b exhibited high antitumor activity Studies to find suitable drug-receptor interactions and biological activity. Methods: In this research, synthesis of novel pyrimidiopyrazole derivatives calculated the computational InĪddition, the vibrational frequencies of optimized compounds 6a and 6b were examined through Studies of compounds 6a and 6b is based on bond length, bond angles and energy gap HOMO-LUMO. 4.5Kcal/mol and with short distance = 1.727Å and 2.027Å, respectively. Most effective compound 6b to evaluate the potential interaction against 4hdq synthase complex with ΔE= Furthermore, additional studies were carried out on the The synthesized compounds demonstrate in vitro antitumorĪctivity against liver tumor cell line HepG2.
Pyrazole derivatives 6a and 6b respectively.
The condensation reactions of acrylamide derivative 4 with hydrazine derivatives obtain (3) reacts with dimethylformamide dimethyl acetal (DMF-DMA) to afford the corresponding (E)-Ģ-cyano-3-(dimethylamino)-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acrylam-ide (4) utilizing microwave
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