chemistry calculation
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Author(s):  
Shan Wan ◽  
Huikai Chen ◽  
Tian Zhang ◽  
Bokai Liao ◽  
Xingpeng Guo

The parsley extract (PLE) was prepared using absolute ethyl alcohol. The PLE and synergistic iodide were firstly utilized as efficacious corrosion inhibitors to slow down the corrosion rate of carbon steel-Q235 in 0.5 mol/L H2SO4 solution. The anti-corrosion performance was researched by weight loss method, electrochemical tests, surface analysis and quantum chemistry calculation. Results of electrochemical and weight loss tests show that the synergetic PLE and I− exhibit the optimal corrosion inhibition efficiency 99%. The combined inhibitor displays the favorable long-term corrosion inhibition effect, and the inhibition efficiency can maintain more than 90% after 144 h immersion. The introduction of I− makes carbon steel surface with higher negative charge amount, which could be beneficial to the interaction between corrosion inhibitor and Fe atoms. The adsorption behavior obeys the Langmuir isotherm adsorption, and involves chemical and physical adsorption. On the basis of electrochemical consequences and theoretical calculation, the adsorption process and anti-corrosion mechanisms are further explored.


2021 ◽  
Vol 9 ◽  
Author(s):  
Hui-Yun Huang ◽  
Jia-Hua Huang ◽  
Yong-Heng Wang ◽  
Dan Hu ◽  
Yong-Jun Lu ◽  
...  

The cytochrome P450 enzymes (P450s or CYPs) are heme-containing enzymes which catalyze a wide range of oxidation reactions in nature. In our previous study, a rare multifunctional P450 AstB was found, which can dually oxidize two methyl groups (C-19 and C-21) of preasperterpenoid A to asperterpenoid A with 3-carboxyl and 11-hydroxymethyl groups. However, the oxidation order of C-19 and C-21 catalyzed by AstB is unclear. In order to reveal this oxidation order, probable pathways catalyzed by AstB were proposed, and the oxidation order of C-19 and C-21 was obtained by quantum chemistry calculations. The potential intermediates (three new asperterpenoids D–F, 1–3) were obtained through the chemical investigation on the extract of the transformant strain and chemical conversions, which were used as the standards to detect their existences in the extract of the transformant strain with HPLC-MS. Combined with the quantum chemistry calculation and the HPLC-MS analysis, the catalyzed order of AstB in asperterpenoid A biosynthesis was revealed. Furthermore, the mPTPB inhibition of obtained asperterpenoids was evaluated, and the results showed that 3-carboxyl and the oxidation station of C-21 would be the key factors for mPTPB inhibition of asperterpenoids.


2021 ◽  
Vol 9 ◽  
Author(s):  
Fenghua Kang ◽  
Xiuxiang Lu ◽  
Sha Zhang ◽  
Dekun Chen ◽  
Min Kuang ◽  
...  

Phytochemical investigation of Diaporthe foeniculina BZM-15 led to one new γ-butyrolactone derivative, diaportone A (1), one cyclopentenone derivative, diaportone B (3), and one monoterpene derivative, diaportone C (5), along with six known compounds (2, 4, and 6–9). Their structures as well as the absolute configurations were characterized by means of NMR, HRESIMS, and ECD spectroscopy and quantum chemistry calculation, respectively. Furthermore, all compounds were evaluated for their cytotoxic activity and antibacterial activity, and compounds 7 and 8 displayed significant antiproliferative effects on three human cancer cell lines (SF-268, MCF-7, and HepG2) with IC50 values ranging from 3.6 to 15.8 μM.


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