This paper studies the isotopic effect of Cl2^＋ rovibronic spectra in the A^2Лu （Ω = 1/2）-X^2Лg （Ω = 1/2） system. Based on the experimental results of the molecular constants of ^35Cl2^＋, it calculates the v...This paper studies the isotopic effect of Cl2^＋ rovibronic spectra in the A^2Лu （Ω = 1/2）-X^2Лg （Ω = 1/2） system. Based on the experimental results of the molecular constants of ^35Cl2^＋, it calculates the vibrational isotope shifts of the （2, 7） and （3, 7） band between the isotopic species ^35C12^＋, ^35Cl^37Cl ＋ and ^37Cl2^＋, and estimates the rotational constants of both A^2Лu and X^2Лg states for the minor isotopic species ^35Cl^37Cl＋ and ^37Cl2^＋. The experimental results of the spectrum of 35Cl37Cl-1- （3, 7） band proves the above mentioned theoretical calculation. The molecular constants and thus resultant rovibronic spectrum for ^37Cl2^＋ were predicted, which will be helpful for further experimental investigation.展开更多
Adopting the experimentally available vibrational constants in a recent analysis of the strong perturbation between the A22Π3/2u and BΔ3/2u states of Cl+2in the A–X band system [Gharaibeh et al. 2012 J. Chem. Phys....Adopting the experimentally available vibrational constants in a recent analysis of the strong perturbation between the A22Π3/2u and BΔ3/2u states of Cl+2in the A–X band system [Gharaibeh et al. 2012 J. Chem. Phys. 137 194317], an unambiguous vibrational assignment of the bands reported previously is carried out. The equilibrium rotational constants Be and α e of the X2Π3/2g and A2Π3/2u states for35Cl+2and35Cl37Cl+and those of the B2Δ3/2u state for35Cl+2are obtained by fitting the experimental values of Bυ. In addition, the values of Be and α e of these three states for the minor isotopologues35Cl37Cl+and37Cl+2are predicted by employing the isotopic effect. The values of equilibrium internuclear distance Re of the three states for the three isotopologues are calculated as well.展开更多
Background:As one of the eight effective traditional Chinese medicines for the treatment of atypical pneumonia,compound Kushen injection(CKI)played an important role in combating pneumonia caused by severe acute respi...Background:As one of the eight effective traditional Chinese medicines for the treatment of atypical pneumonia,compound Kushen injection(CKI)played an important role in combating pneumonia caused by severe acute respiratory syndrome coronavirus 2 virus in China in 2003.CKI is known to inhibit inflammation,and its main chemical components,namely matrine and oxymatrine,can promote Th cells to recognize and eliminate viruses.In this study,network pharmacology and molecular docking were used to explore the mechanisms of CKI for treating coronavirus disease 2019.Methods:The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and other related literature were used to screen CKI’s active ingredients in the blood.Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,Swiss Target Prediction and STITCH were used to search for potential targets of the active ingredients.The“ingredient-target”network was constructed using the Cytoscape software.The STRING online database was used to construct a target protein-protein interaction network that can be visualized and analyzed using the Cytoscape software to obtain key targets.Results:Sophocarpine,sophoridine,matrine,(+)-allomatrine,AIDS211310,and sophranol were the six active ingredients.After docking the active ingredients with severe acute respiratory syndrome coronavirus 23CL hydrolase and angiotensin-converting enzyme 2(ACE2),they displayed suitable affinity,which could block viral replication and its binding to ACE2.The key targets mainly involved inflammatory factors,such as interleukin-6(IL-6)and tumor necrosis factor(TNF).Gene Ontology enrichment analysis mainly indicated the IL-6 cytokine-mediated signaling pathway and cytokine-mediated signaling pathway.The Kyoto Encyclopedia of Genes and Genome pathway enrichment analysis mainly indicated steroid hormone biosynthesis and the TNF signaling pathway.Conclusion:The alkaloids in CKI can block viral replication and its binding to severe acute respiratory syndrome coronavirus 2 and ACE2 receptors.They regulate the IL-6-mediated signaling pathway,TNF signaling pathway,and steroid hormone biosynthesis,thereby initiating therapeutic responses against coronavirus disease 2019.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10434060 and 10574045)the National Key Basic Research and Development Program of China (Grant No 2006CB921604)+2 种基金the Basic Key Program of Shanghai Municipality(Grant Nos 07JC14017 and 07dz22025)State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics of China (Grant No T152616)State Key Laboratory of Precision Spectroscopy and Department of Education of Zhejiang Province of China (Grant No Y200701718)
文摘This paper studies the isotopic effect of Cl2^＋ rovibronic spectra in the A^2Лu （Ω = 1/2）-X^2Лg （Ω = 1/2） system. Based on the experimental results of the molecular constants of ^35Cl2^＋, it calculates the vibrational isotope shifts of the （2, 7） and （3, 7） band between the isotopic species ^35C12^＋, ^35Cl^37Cl ＋ and ^37Cl2^＋, and estimates the rotational constants of both A^2Лu and X^2Лg states for the minor isotopic species ^35Cl^37Cl＋ and ^37Cl2^＋. The experimental results of the spectrum of 35Cl37Cl-1- （3, 7） band proves the above mentioned theoretical calculation. The molecular constants and thus resultant rovibronic spectrum for ^37Cl2^＋ were predicted, which will be helpful for further experimental investigation.
基金supported by the Natural Science Foundation of Zhejiang Province,China(Grant Nos.Y6110524 and Y1111085)the Scientific Research Foundation of the Department of Education of Zhejiang Province,China(Grant No.Y201430970)+1 种基金the National Nature Science Foundation of China(Grant No.11247007)the Qing Lan Project of Jiangsu Province,China
文摘Adopting the experimentally available vibrational constants in a recent analysis of the strong perturbation between the A22Π3/2u and BΔ3/2u states of Cl+2in the A–X band system [Gharaibeh et al. 2012 J. Chem. Phys. 137 194317], an unambiguous vibrational assignment of the bands reported previously is carried out. The equilibrium rotational constants Be and α e of the X2Π3/2g and A2Π3/2u states for35Cl+2and35Cl37Cl+and those of the B2Δ3/2u state for35Cl+2are obtained by fitting the experimental values of Bυ. In addition, the values of Be and α e of these three states for the minor isotopologues35Cl37Cl+and37Cl+2are predicted by employing the isotopic effect. The values of equilibrium internuclear distance Re of the three states for the three isotopologues are calculated as well.
基金Natural Science Foundation of Hebei Province(H2018201179)Youth Fund of Education Department of Hebei Province(QN2019146)Scientific Research Fund of Health Department of Hebei Province(NO:20190948).
文摘Background:As one of the eight effective traditional Chinese medicines for the treatment of atypical pneumonia,compound Kushen injection(CKI)played an important role in combating pneumonia caused by severe acute respiratory syndrome coronavirus 2 virus in China in 2003.CKI is known to inhibit inflammation,and its main chemical components,namely matrine and oxymatrine,can promote Th cells to recognize and eliminate viruses.In this study,network pharmacology and molecular docking were used to explore the mechanisms of CKI for treating coronavirus disease 2019.Methods:The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and other related literature were used to screen CKI’s active ingredients in the blood.Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,Swiss Target Prediction and STITCH were used to search for potential targets of the active ingredients.The“ingredient-target”network was constructed using the Cytoscape software.The STRING online database was used to construct a target protein-protein interaction network that can be visualized and analyzed using the Cytoscape software to obtain key targets.Results:Sophocarpine,sophoridine,matrine,(+)-allomatrine,AIDS211310,and sophranol were the six active ingredients.After docking the active ingredients with severe acute respiratory syndrome coronavirus 23CL hydrolase and angiotensin-converting enzyme 2(ACE2),they displayed suitable affinity,which could block viral replication and its binding to ACE2.The key targets mainly involved inflammatory factors,such as interleukin-6(IL-6)and tumor necrosis factor(TNF).Gene Ontology enrichment analysis mainly indicated the IL-6 cytokine-mediated signaling pathway and cytokine-mediated signaling pathway.The Kyoto Encyclopedia of Genes and Genome pathway enrichment analysis mainly indicated steroid hormone biosynthesis and the TNF signaling pathway.Conclusion:The alkaloids in CKI can block viral replication and its binding to severe acute respiratory syndrome coronavirus 2 and ACE2 receptors.They regulate the IL-6-mediated signaling pathway,TNF signaling pathway,and steroid hormone biosynthesis,thereby initiating therapeutic responses against coronavirus disease 2019.
