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111.
Ayman Abo Elmaaty Wagdy M. Eldehna Muhammad Khattab Omnia Kutkat Radwan Alnajjar Ahmed N. El-Taweel Sara T. Al-Rashood Mohammed A. S. Abourehab Faizah A. Binjubair Mohamed A. Saleh Amany Belal Ahmed A. Al-Karmalawy 《International journal of molecular sciences》2022,23(20)
In this article, 34 anticoagulant drugs were screened in silico against the main protease (Mpro) of SARS-CoV-2 using molecular docking tools. Idraparinux, fondaparinux, eptifibatide, heparin, and ticagrelor demonstrated the highest binding affinities towards SARS-CoV-2 Mpro. A molecular dynamics study at 200 ns was also carried out for the most promising anticoagulants to provide insights into the dynamic and thermodynamic properties of promising compounds. Moreover, a quantum mechanical study was also conducted which helped us to attest to some of the molecular docking and dynamics findings. A biological evaluation (in vitro) of the most promising compounds was also performed by carrying out the MTT cytotoxicity assay and the crystal violet assay in order to assess inhibitory concentration 50 (IC50). It is worth noting that ticagrelor displayed the highest intrinsic potential for the inhibition of SARS-CoV-2 with an IC50 value of 5.60 µM and a safety index of 25.33. In addition, fondaparinux sodium and dabigatran showed promising inhibitory activities with IC50 values of 8.60 and 9.40 µM, respectively, and demonstrated safety indexes of 17.60 and 15.10, respectively. Moreover, the inhibitory potential of the SARS-CoV-2 Mpro enzyme was investigated by utilizing the SARS-CoV-2 Mpro assay and using tipranavir as a reference standard. Interestingly, promising SARS-CoV-2 Mpro inhibitory potential was attained for fondaparinux sodium with an IC50 value of 2.36 µM, surpassing the reference tipranavir (IC50 = 7.38 µM) by more than three-fold. Furthermore, highly eligible SARS-CoV-2 Mpro inhibitory potential was attained for dabigatran with an IC50 value of 10.59 µM. Finally, an SAR was discussed, counting on the findings of both in vitro and in silico approaches. 相似文献
112.
Manjunath Ramanjaneya Ilham Bettahi Krunal Pawar Najeeb M. Halabi Abu Saleh Md Moin Thozhukat Sathyapalan Abdul Badi Abou-Samra Stephen L. Atkin Alexandra E. Butler 《International journal of molecular sciences》2022,23(23)
Hypoglycemia, as a complication of type 2 diabetes (T2D), causes increased morbidity and mortality but the physiological response underlying hypoglycemia has not been fully elucidated. Small noncoding microRNA (miRNA) have multiple downstream biological effects. This pilot exploratory study was undertaken to determine if induced miRNA changes would persist and contribute to effects seen 24 h post-hypoglycemia. A parallel, prospective study design was employed, involving T2D (n = 23) and control (n = 23) subjects. The subjects underwent insulin-induced hypoglycemia (2 mmol/L; 36 mg/dL); blood samples were drawn at baseline, upon the induction of hypoglycemia, and 4 h and 24 h post-hypoglycemia, with a quantitative polymerase chain reaction analysis of miRNA undertaken. The baseline miRNAs did not differ. In the controls, 15 miRNAs were downregulated and one was upregulated (FDR < 0.05) from the induction of hypoglycemia to 4 h later while, in T2D, only four miRNAs were altered (downregulated), and these were common to both cohorts (miR-191-5p; miR-143-3p; let-7b-5p; let-7g-5p), correlated with elevated glucagon levels, and all were associated with energy balance. From the induction of hypoglycemia to 24 h, 14 miRNAs were downregulated and 5 were upregulated (FDR < 0.05) in the controls; 7 miRNAs were downregulated and 7 upregulated (FDR < 0.05) in T2D; a total of 6 miRNAs were common between cohorts, 5 were downregulated (miR-93-5p, let-7b-5p, miR-191-5p, miR-185-5p, and miR-652-3p), and 1 was upregulated (miR-369-3p). An ingenuity pathway analysis indicated that many of the altered miRNAs were associated with metabolic and coagulation pathways; however, of the inflammatory proteins expressed, only miR-143-3p at 24 h correlated positively with tumor necrosis factor-α (TNFa; p < 0.05 and r = 0.46) and negatively with toll-like receptor-4 (TLR4; p < 0.05 and r = 0.43). The MiRNA levels altered by hypoglycemia reflected changes in counter-regulatory glucagon and differed between cohorts, and their expression at 24 h suggests miRNAs may potentiate and prolong the physiological response. Trial registration: ClinicalTrials.gov . NCT03102801相似文献
113.
M Harmsen TA Oosterlaken C Tangerman H Snippe CA Kraaijeveld 《Canadian Metallurgical Quarterly》1993,43(2):137-146
3-Hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) reductase (EC 1.1.1.34) is the rate limiting step in the mevalonate pathway that produces isoprenoids and cholesterol. Inhibitors of HMG-CoA reductase are teratogenic in vivo and induce neural tube defects in rat embryo culture, effects which appear unrelated to cholesterol deficiency. This study is the first to localize HMG-CoA reductase mRNA by in situ hybridization (ISH). Expression of reductase mRNA was examined in post-implantation rat embryos, and for control purposes in rat liver and UT-1 cells, using a digoxigenin-11 (dig-11) labelled cRNA probe. Eighteen-day fetal liver showed heavy but patchy hybridization, and adult rat liver showed strong hybridization only on some periportal hepatocytes, which was absent in livers of fasted animals. UT-1 cells stimulated to overexpress HMG-CoA reductase mRNA were strongly positive with the same probe. Control hybridizations with sense strand RNA probe, or with cRNA probe on pre-RNased tissue were negative. Strong hybridization signal for HMG-CoA reductase mRNA was observed in all tissues of the post-implantation rat embryo, from egg cylinder to 30 somite stages (7 to 12 days). Heavy signal was noted in primitive ectoderm and neural tube. The wide embryonic and extraembryonic distribution and abundance of HMG-CoA reductase mRNA may reflect developmental requirements for products of the mevalonate pathway, e.g., isoprenoids for post-translational farnesylation of p21ras. 相似文献
114.
Mohammad Saleh Tavazoei 《Journal of Process Control》2012,22(1):90-94
In this paper, a sufficient condition for existence of an overshoot in the step response of fractional-order systems is presented. Based on this condition, it can be shown that the existence of an overshoot in the step responses of some classes of fractional-order systems (for example, the class of fractional-order systems having commensurate orders between 1 and 2) is unavoidable. To show the usefulness of the obtained condition, this condition is applied to prove some results on the time response analysis of fractional-order control systems. 相似文献
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117.
在准备金评估中,由于多数随机准备金模型基本假设的限制是不能直接处理含有零值和负值增量赔款三角形,本文利用一个变换和广义线性模型的混合模型去解决这种情况. 相似文献
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119.
With the rapid development in business transactions, especially in recent years, it has become necessary to develop different mechanisms to trace business user records in web server log in an efficient way. Online business transactions have increased, especially when the user or customer cannot obtain the required service. For example, with the spread of the epidemic Coronavirus (COVID-19) throughout the world, there is a dire need to rely more on online business processes. In order to improve the efficiency and performance of E-business structure, a web server log must be well utilized to have the ability to trace and record infinite user transactions. This paper proposes an event stream mechanism based on formula patterns to enhance business processes and record all user activities in a structured log file. Each user activity is recorded with a set of tracing parameters that can predict the behavior of the user in business operations. The experimental results are conducted by applying clustering-based classification algorithms on two different datasets; namely, Online Shoppers Purchasing Intention and Instacart Market Basket Analysis. The clustering process is used to group related objects into the same cluster, then the classification process measures the predicted classes of clustered objects. The experimental results record provable accuracy in predicting user preferences on both datasets. 相似文献
120.
Mohammed Saleh Zeynep Bilici Merve Kaya Mutlu Yalvac Hudaverdi Arslan H. Cengiz Yatmaz Nadir Dizge 《Advanced Powder Technology》2021,32(4):1264-1275
The use of naturally present heterogeneous catalysts has recently been an essential issue in the Fenton and photo-Fenton processes. In this study, the uses of basalt as a catalyst for the Fenton and photo-Fenton reactions for methylene Blue (MB) and Basic Red 18 (BR18) degradations were investigated. Basalt was selected because of the presence of the iron (III) oxide in the structure. Basalt was characterized by X-Ray Fluorescence (XRF) and X-Ray Diffraction (XRD) analysis to obtain the chemical composition and the crystalline phase. The surface charge and the surface area were obtained by zeta potential and Brunauer Emmett-Teller (BET) analysis. Fourier Transform Infrared Spectroscopy (FTIR) and scanning electron microscope (SEM) were utilized to explore the functional group and the surface morphology. Fenton and photo-Fenton processes were applied to explore the best degradation method. Adsorption was also tested and the adsorption process had minimum removal efficiency (12% for MB and 17% for BR18). The removal efficiencies for MB and BR18 by the Fenton process were 87% and 28%, respectively. The photo-Fenton process had maximum removal efficiency with 100% for MB and 70% for BR18. The optimum conditions were 70 mg/L dye concentration, 5 mM H2O2, 1.0 g/L basalt loading and pH 2. Basalt has shown reuse capability as a catalyst for three consecutive cycles. 相似文献