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OBJECTIVE@#To study the binding target of photosensitizer and bacteria in antimicrobial photodynamic therapy with computer-simulated target prediction and molecular docking research methods and to calculate the binding energy.@*METHODS@#The protein names of Porphyromonas gingivalis (Pg) were obtained and summarized in Uniprot database and RCSB PDB database; the structure diagrams of methy-lene blue were screened in SciFinder database, PubChem database, ChemSpider database, and Chemical Book, and ChemBioDraw software was used to draw and confirm the three-dimensional structure for target prediction and Cytoscape software was used to build a visual network diagram; a protein interaction network was searched and built between the methylene blue target and the common target of Pg in the String database; then we selected FimA, Mfa4, RgpB, and Kgp K1 proteins, used AutoDock software to calculate the docking energy of methylene blue and the above-mentioned proteins and performed molecular docking.@*RESULTS@#The target prediction results showed that there were 19 common targets between the 268 potential targets of methylene blue and 1 865 Pg proteins. The 19 targets were: groS, radA, rplA, dps, fabH, pyrG, thyA, panC, RHO, frdA, ileS, bioA, def, ddl, TPR, murA, lepB, cobT, and gyrB. The results of the molecular docking showed that methylene blue could bind to 9 sites of FimA protein, with a binding energy of -6.26 kcal/mol; with 4 sites of Mfa4 protein and hydrogen bond formation site GLU47, and the binding energy of -5.91 kcal/mol, the binding energy of LYS80, the hydrogen bond forming site of RgpB protein, was -5.14 kcal/mol, and the binding energy of 6 sites of Kgp K1 protein and the hydrogen bond forming site GLY1114 of -5.07 kcal/mol.@*CONCLUSION@#Computer simulation of target prediction and molecular docking technology can initially reveal the binding, degree of binding and binding sites of methylene blue and Pg proteins. This method provides a reference for future research on the screening of binding sites of photosensitizers to cells and bacteria.
Subject(s)
Computer Simulation , Methylene Blue , Molecular Docking Simulation , Photosensitizing Agents , Porphyromonas gingivalisABSTRACT
Objective: To explore the clinical efficiency of modified Guizhi Gancao Longgu Muli Tang in treating menopausal insomnia.Method: A total of 134 female cases with menopausal insomnia in our hospital from January 2016 to June 2018 were selected as research objectives and randomly divided into observation group (67 cases) and control group (67 cases).Oral zopiclone was provided to control group,and modified Guizhi Gancao Longgu Muli Tang combined with oral zopiclone was provided to observation group.All cases were treated for 4 weeks.The two groups'clinical effects,sleep quality[pittsburgh sleep quality index (PSQI) score],neurotransmitter[glutamate (Glu),γ-aminobutyric acid (GABA),5-hydroxytryptamine (5-HT),dopamine (DA)]levels before and after treatment,as well as adverse reactions were compared.Result: Observation group's overall effective rate was 92.5%(62/67),which was significantly higher than 80.6%(54/67) of control group (PPPPPPConclusion: Modified Guizhi Gancao Longgu Muli Tang can improve sleep quality,alleviate symptoms of insomnia,and correct neurotransmitter metabolic disorder for patients with menopausal insomnia,with an exact curative effect and a higher tolerance of patients.
ABSTRACT
<p><b>OBJECTIVE</b>There is little knowledge on whether there is clustering of inflammatory biomarkers, such as C-reactive protein (CRP), soluble intracellular adhesion molecule1-1 (sICAM-1), and angiotensin II (Ang II), in individuals with hypertension in the Mongolian population. In the present study, we investigated this relationship in a Mongolian population in China.</p><p><b>METHODS</b>A total of 2589 adult Mongolians, aged 20 years and older, were recruited as study participants. Data on demographics, lifestyle, family history of hypertension, blood pressure, and blood chemistry were collected, and inflammatory biomarkers were measured in all participants.</p><p><b>RESULTS</b>The proportion of subjects with increased levels of two or three biomarkers was significantly higher in those with hypertension (21.0% and 6.0%, respectively) than in those with prehypertension (12.7% and 0.5%, respectively) or normotension (8.1% and 0.2%, respectively). The multivariate adjusted odds ratios (95% confidence interval) of hypertension associated with increased levels of one, two or three biomarkers were 0.94 (0.72-1.22), 1.42 (0.93-2.16), and 11.08 (1.45-84.80), respectively, compared with subjects with no increase in any biomarker.</p><p><b>CONCLUSION</b>Hypertension was associated with a cluster of inflammatory biomarkers in the Mongolian population.</p>