The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi

Hepatitis B and Hepatitis C viruses are the major health problem in the worldwide. In the Middle East, the prevalence of HBV in general population with the chronic infectionsis 2-5%,whereas the prevalence of HCV is about 1% in Arabian Gulf countries. World Health Organization (WHO) revealed that the risks of HBV and HCV transmissionas well as human immunodeficiency virus (HIV) through the transfusion of contaminated blood and blood products is high, because of the fragility of health services in these countries. Several viral diseases are transportby different modes like bloodtransfusion, sexual contact, and unsafe injections. The mostcommon blood-transmitted viruses are hepatitis B virus(HBV), hepatitis C virus (HCV) and humanimmunodeficie

The data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2 ) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2- [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal (II) coordination compounds, [M(L2 )2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks wh

Uropathogenic Escherichia coli is the main cause of urinary tract infections, the ability of this bacteria to cause urinary tract infections is related to a variety of virulence factors that enhance colonization and evade the immune response, one of these virulence factors is cytotoxic necrotizing factor 1 toxin which converts the glutamine residue to glutamic acid to activated GTPase Rho family. The study was meant to find out the prevalence rate of the cnf1 gene in Uropathogenic Escherichia coli isolated from Iraqi patients. Conventional laboratory methods were used for primary bacterial identification and molecular methods were used to confirm bacterial identity and gene detection. Escherichia coli was identified in 89/165 (53.93%) of th

Combining different treatment strategies successively or simultaneously has become recommended to achieve high purification standards for the treated discharged water. The current work focused on combining electrocoagulation, ion-exchange, and ultrasonication treatment approaches for the simultaneous removal of copper, nickel, and zinc ions from water. The removal of the three studied ions was significantly enhanced by increasing the power density (4–10 mA/cm2) and NaCl salt concentration (0.5–1.5 g/L) at a natural solution pH. The simultaneous removal of these metal ions at 4 mA/cm2 and 1 g NaCl/L was highly improved by introducing 1 g/L of mordenite zeolite as an ion-exchanger. A remarkable removal of heavy metals was reported

Combining different treatment strategies successively or simultaneously has become recommended to achieve high purification standards for the treated discharged water. The current work focused on combining electrocoagulation, ion-exchange, and ultrasonication treatment approaches for the simultaneous removal of copper, nickel, and zinc ions from water. The removal of the three studied ions was significantly enhanced by increasing the power density (4–10 mA/cm2) and NaCl salt concentration (0.5–1.5 g/L) at a natural solution pH. The simultaneous removal of these metal ions at 4 mA/cm2 and 1 g NaCl/L was highly improved by introducing 1 g/L of mordenite zeolite as an ion-exchanger. A remarkable removal of heavy metals was reported

B3LYP density functional is utilized for probing the effect of decorating Al, Ga, and In on the sensing performance of a boron phosphide nanotube (BPNT) in detecting the 2-chloroethanol (CHE) molecule. We predict that the interaction of pure BPNT with CHE is physisorption, and the sensing response (SR) of BPNT is approximately 6.3. The adsorption energy of CHE is about − 26.3 to − 91.1, − 96.6, and − 100.3 kJ/mol, when the Al, Ga, and In metals are decorated on the BPNT surface, respectively. This indicates that the decorated metals significantly strength the interaction. Also, the corresponding SR meaningfully rises to 19.4, 41.0, and 93.4, indicating that by increasing the atomic number of metals, the sensitivity i

The present research aims to test the effect of cognitive complexity as an independent variable in organizational agility as a responsive variable among the leaders working at the headquarters of the Iraqi Petroleum Products Distribution Company.

 To conclude a number of recommendations that contribute in the organizational agility in the company, and due to the importance of this research in public organizations and its notable role in community organizations. The research was carried out on a random sample of 101 individuals out of a total of 308, which represents the high leaders in the company (general managers, head of departments, and division officials). A questionnaire was used as information