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Lodola A Capoferri L Rivara S Chudyk E Sirirak J Dyguda-Kazimierowicz E Andrzej Sokalski W Mileni M Tarzia G Piomelli D Mor M Mulholland AJ 《Chemical communications (Cambridge, England)》2011,47(9):2517-2519
QM/MM modelling of FAAH inactivation by O-biphenyl-3-yl carbamates identifies the deprotonation of Ser241 as the key reaction step, explaining why FAAH is insensitive to the electron-donor effect of conjugated substituents; this may aid design of new inhibitors with improved selectivity and in vivo potency. 相似文献
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Weerachai Phutdhawong Apiwat Chuenchid Thongchai Taechowisan Jitnapa Sirirak Waya S. Phutdhawong 《Molecules (Basel, Switzerland)》2021,26(6)
A series of novel coumarin-3-carboxamide derivatives were designed and synthesized to evaluate their biological activities. The compounds showed little to no activity against gram-positive and gram-negative bacteria but specifically showed potential to inhibit the growth of cancer cells. In particular, among the tested compounds, 4-fluoro and 2,5-difluoro benzamide derivatives (14b and 14e, respectively) were found to be the most potent derivatives against HepG2 cancer cell lines (IC50 = 2.62–4.85 μM) and HeLa cancer cell lines (IC50 = 0.39–0.75 μM). The activities of these two compounds were comparable to that of the positive control doxorubicin; especially, 4-flurobenzamide derivative (14b) exhibited low cytotoxic activity against LLC-MK2 normal cell lines, with IC50 more than 100 μM. The molecular docking study of the synthesized compounds revealed the binding to the active site of the CK2 enzyme, indicating that the presence of the benzamide functionality is an important feature for anticancer activity. 相似文献
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Phimphaka Harding David J. Harding Jitnapa Sirirak Harry Adams 《Transition Metal Chemistry》2012,37(7):639-644
The synthesis of trans-[Ni(dbm)2(RN=C(Me)NHR)2] (dbm?=?1,3-diphenylpropanedionate; R?=?phenyl, p-tolyl, 3,5-dimethylphenyl, 3,5-dichlorophenyl) has been achieved by reaction of [Ni(dbm)2(H2O)2] with two equivalents of the amidine ligands, RN=C(Me)NHR. X-ray crystallographic studies reveal that trans-[Ni(dbm)2(RN=C(Me)NHR)2] (R?=?3,5-dimethylphenyl) exhibits an intramolecular N?CH···O hydrogen bond, which along with the large steric bulk of the amidine ligands may enforce the trans geometry. Electrochemical studies show a strong dependence of the oxidation potential on the substituent groups despite their remote position. DFT calculations indicate that the HOMO consists of Ni-ligand ??* orbitals with a significant contribution from the amidine ligands. 相似文献
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Thanikan Sukaram Petcharat Sirisakwisut Jitnapa Sirirak Duangjai Nacapricha 《International journal of environmental analytical chemistry》2018,98(10):907-920
Crude aqueous extract from the orchid ‘Dendrobium Sonia earsakul’ was utilised as a natural product reagent in flow injection analysis (FIA) incorporating a gas diffusion unit (GD) for the determination of ammonia nitrogen. Sample solution was injected into a NaOH donor stream to generate ammonia gas (NH3). In the GD unit, NH3 diffused across a PTFE gas-permeable membrane into the acceptor stream of the orchid extract. As the result, the aqueous orchid reagent became more alkaline and its colour changed from purple to green. The change in the colour of orchid acceptor correlated with the concentration of ammonia nitrogen in the sample and its absorbance monitored by a spectrophotometer at 600 nm. Ammonia nitrogen in chemical fertiliser samples and wastewater samples from agricultural fields were determined and reported as %N (w/w) and mg N L?1, respectively. For chemical fertilisers which contained high content of ammonia nitrogen, a flow rate of 1.0 mL min?1 and injection volume of 100 µL were used with a linear range of 5–40 mmol L?1 and detection limit of 2.12 mmol L?1. However, a higher sensitivity was required for wastewater samples having low ammonia nitrogen content. The flow rate was reduced to 0.3 mL min?1 and the injection volume increased to 1000 µL. As a result, detection limit of 0.76 mmol L?1 was achieved with linear range of 1–5 mmol L?1. The results of our method agreed well with that using the OPA method employing fluorescence detection. 相似文献
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Comparison of density functionals for the study of the high spin low spin gap in Fe(III) spin crossover complexes 下载免费PDF全文
Jitnapa Sirirak Darunee Sertphon Phimphaka Harding David J. Harding 《International journal of quantum chemistry》2017,117(9)
A detailed investigation of the accuracy of different quantum mechanical methods for the study of iron(III) spin crossover complexes is presented. The energy spin state gap between the high and low spin states; ΔE (HS‐LS) of nine iron(III) quinolylsalicylaldiminate complexes were calculated with nine different DFT functionals, then compared. DFT functionals: B3LYP, B3LYP‐D3, B3LYP*, BH&HLYP, BP86, OLYP, OPBE, M06L, and TPSSh were tested with six basis sets: 3‐21G*, dgdzvp, 6‐31G**, cc‐pVDZ, Def2TZVP, and cc‐pVTZ. The cations from the X‐ray crystal structures of [Fe(qsal‐OMe)2]Cl·MeCN·H2O, [Fe(qsal‐OMe)2]Cl·2MeOH·0.5H2O, [Fe(qsal‐OMe)2]BF4·MeOH, [Fe(qsal‐OMe)2]NCS·CH2Cl2, [Fe(qsal‐F)2]NCS, [Fe(qsal‐Cl)2]NCS·MeOH, [Fe(qsal‐Br)2]NCS·MeOH, [Fe(qsal‐I)2]OTf·MeOH, and [Fe(qsal)2]NCS?CH2Cl2 were used as starting structures. The results show that B3LYP, B3LYP‐D3, OLYP, and OPBE with a 6‐31G**, Def2TZVP, and cc‐pVTZ basis set give reasonable results of ΔE (HS‐LS) compared with the experimental data. The enthalpy of [Fe(qsal‐I)2]+ calculated with an OLYP functional and cc‐pVTZ basis set (1.48 kcal/mol) most closely matches the experimental data (1.34 kcal/mol). B3LYP* yields an enthalpy of 5.92 kcal/mol suggesting it may be unsuitable for these Fe(III) complexes, mirroring recent results by Kepp (Inorg . Chem ., 2016, 55 , 2717–2727). 相似文献
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