To study the mechanism of Scutellariae Radix and Astragaloside in the treatment of lung cancer based on network pharmacology.

The aim of the study wasto explore the target and potential mechanism of Scutellariae Radix and Astragaloside in the treatment of lung cancer infection by network pharmacology. The target information of baicalein and flavonin was mined from CTD database and Swiss database. Genecards database, DRUGBANK database, and OMIM database were used to search for lung cancer related genes. The target protein network map (PPI) was drawn by using the STRING database analysis and Cytoscape3.7.1 software. With the help of Perl language, the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis and gene function analysis (GO) enrichment analysis were carried out by using the biological program package of R language. In total, 347 biological targets of Astragaloside and Scutellariae Radix were identified through the collection and analysis of multiple databases. In total, 1526 lung cancer targets were obtained from a multi-disease database. The "component-target" network of Astragaloside and Scutellariae Radix was constructed, and the protein interaction network (PPI) of the overlapping targets was analyzed to identify the key targets of drug-influenced diseases. In addition, KEGG pathway analysis and GO enrichment analysis were performed on the overlapping targets to explore the mechanism of Scutellariae Radix and Astragaloside in the treatment of lung cancer. Scutellariae Radix and Astragaloside have the characteristics of multi-component, multi-target and multi-pathway in the treatment of lung cancer, which provides a new idea and scientific basis for further research on the molecular mechanism of the antilung cancer effect of Scutellariae Radix and Astragaloside.

The enhancing effects of group V σ-hole interactions on the F···O halogen bond.

The σ-hole interaction, which occurs between the covalent IV-VII atoms and nucleophilic substances, has become a hot issue of weak interaction. In this work, NCF···O=PX3···(NCF)n (X = F, Cl, Br, H, CH3·; n = 0, 1, 2) complexes were constructed and studied based on the second-order Møller-Plesset perturbation theory (MP2) calculations to investigate the enhancing effects of group V σ-hole interactions on the F···O halogen bond. With increasing n, the FO halogen bond becomes stronger, indicating that the group V σ-hole interactions could enhance the F···O halogen bond. As the capacity of donating electrons of X increases, the most negative electrostatic potentials outside the oxygen atom of O=PX3···(NCF)n (n = 0, 1, 2) become more negative, resulting in a stronger F···O halogen bond. In the formation of a F···O halogen bond, along the sequence of X = F, Cl, Br, H, CH3 of the negative sites O=PX3, the electric field of the lone pair of oxygen becomes greater and causes a larger decrease in electron density outside the fluorine atom. On the other hand, with increasing n from 0 to 2, the group V σ-hole interactions also increase the electric field of lone pair of oxygen and results in a larger decrease in electron density outside the fluorine atom.