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Asian Journal of Organic Chemistry · 2018 ·Vol. 7 ·期 8 ·1626-1634 · IF 2.496

Palladium-Catalyzed C−H Benzylation of (Benzo)oxazoles with Benzylic Quaternary Ammonium Triflates

Wen-Jing Pan,Zhong-Xia Wang

Graphical Cut my bonds into pieces : The C−H benzylation of oxazoles and benzoxazoles with benzyl trimethylammonium triflates was performed under mild conditions via Pd-catalyzed C−H/C−N cleavage. The method exhibits a wide scope of substrates and good compatibility of functional groups. The C−H benzylation of oxazoles and benzoxazoles with benzylic ammonium triflates was performed in reasonable to good yields via Pd-catalyzed C−H/C−N cleavage. The method exhibits a wide scope of azoles and benzylic ammonium triflates. A range of functional groups including F, CF 3 , COOEt, C(O)NMe 2 , OMe, OPh, pyridyl and thienyl groups can be tolerated.

CAS / MDL: 23743-26-2

研究领域: 有机化学 · 药物化学

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JACS Au · 2024 · IF 8.5

Reprogramming the Transition States to Enhance C–N Cleavage Efficiency of Rhodococcus opacus l-Amino Acid Oxidase

Yaoyun Wu,Yaozhong Cui,Wei Song,Wanqing Wei,Zhizhen He,Jinyang Tao,Dejing Yin,Xiulai Chen,Cong Gao,Jia Liu,Liming Liu,Jing Wu

l-Amino acid oxidase (LAAO) is an important biocatalyst used for synthesizing α-keto acids. LAAO from Rhodococcus opacus (RoLAAO) has a broad substrate spectrum; however, its low total turnover number limits its industrial use. To overcome this, we aimed to employ crystal structure-guided density functional theory calculations and molecular dynamic simulations to investigate the catalytic mechanism. Two key steps were identified: S → [TS1] in step 1 and Int1 → [TS2] in step 2. We reprogrammed the transition states [TS1] and [TS2] to reduce the identified energy barrier and obtain a RoLAAO variant capable of catalyzing 19 kinds of l-amino acids to the corresponding high-value α-keto acids with a high total turnover number, yield (≥95.1 g/L), conversion rate (≥95%), and space-time yields ≥142.7 g/L/d in 12–24 h, in a 5 L reactor. Our results indicated the promising potential of the developed RoLAAO variant for use in the industrial production of α-keto acids while providing a potential catalytic-mechanism-guided protein design strategy to achieve the desired physical and catalytic properties of enzymes.

研究领域: 生物催化 · 酶工程 · 计算化学 · 蛋白质工程

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Palladium-Catalyzed C−H Benzylation of (Benzo)oxazoles with Benzylic Quaternary Ammonium Triflates

Reprogramming the Transition States to Enhance C–N Cleavage Efficiency of Rhodococcus opacus l-Amino Acid Oxidase