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 antivirals against SARS-CoV-2 and that these findings should be followed by further preclinical and clinical trials to determine the safety, usefulness and feasibility of the compounds.
An antibacterial and antifungal piperonal-derived compound and its Rh(III), Pd(II), Pt(IV), and Cd(II) metal complexes were synthesized and characterized by spectroscopic methods, conductivity, metal analyses and magnetic moment measurements. The nature of the complexes formed in ethanolic solution was studied following the molar ratio method. From the spectral studies, octahedral geometry was suggested for rhodium (III) and platinum (IV) complexes, while a square planer structure was suggested for palladium (II) complex and a tetrahedral geometry for cadmium (II) complex. Structural geometries of these compounds were also suggested in gas phase by using hyperchem-8 program for the molecular mechanics and semi-empirical calculations.
... Show MoreIn recent years, nano-modified asphalt has gained significant attraction from researchers in the design of asphalt pavement fields. The recently discovered Titanium dioxide nanoparticles (TiO2) are among the most exciting and promising nanomaterials. This study examines the effect of 1, 3, 5, and 7% of nano-TiO2 by weight of asphalt on some of its rheological and hardened properties. The experimental study included physical and rheological properties. The asphalt penetration, softening point, ductility, and rotational viscometer tests indicate that 5% nano-TiO2 is the ideal amount to be added to bitumen as a modifier. The
A new ligand [4-Methoxy -N-(pyrimidine-2-ylcarbamothioyl) benzamide] (MPB) was synthesized by reactioniofi(4-Methoxyibenzoyliisothiocyanate)withi(2-aminopyri-midine). The Ligand was characterized by elemental micro analysis (C.H.N.S),(FT-IR) (UV- Vis) and (1Hi,13CNMR)spectra. Some transition metals complexes of this ligand were prepared and characterized by (FT-IR, UV-Vis) spectra conductivity measurements magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all complexes was suggested to be [M(MPB)2Cl2] (M+2i=Cu, Mn, Co ,Ni ,Zn ,Cd and Hg),the proposed geometrical structure for all complexes was an octahedral.
A new Schiff base ligand Bis-1,4-di[N-3-(2-hydroxy-1-amino)- acetophenonylidene] benzylidene [L] and its complexes with (Mn(II) ,Co(II) ,Ni(II and Cu(II)) were synthesized . The ligand was prepared in two steps. In the first step a solution of (terphthalaldehyde) in methanol reacts under reflux with (p-aminoacetophenone) to give an intermediate compound [1-[3-({4-[(3-Acetyl-phenylimino)-methyl]-benzylidene}-amino)-phenyl]- ethanone which reacts in the second step with (2-Amino-phenol) giving the mentioned ligand. The complexes were synthesized by addition the corresponding metal salt solution to the solution of the ligand in methanol under reflux in (1:1) metal to ligand ratio. On the basis of, molar conductance, I.R., UV-Vis, HPLC, chlorid
... Show MoreBackground: Periodontal diseases are bacterial infections of the gingiva, bone and attachment fibers that support the teeth and hold them in the jaw. Lactoferrin is a multifunctional glycoprotein and it is the main component of neutrophil polymorphonuclear leukocytes that activated during inflammatory processes such as Periodontal diseases Aims of the study: Determine the salivary levels of Lactoferrin and pH and their correlations with clinical periodontal parameters(Plaque Index , Gingival Index , Bleeding on Probing , Probing Pocket Depth , and Clinical Attachment Level ) and the correlation between Lactoferrin with potential of hydrogen ion (PH) ,flow rate and α-amylase of study groups that consisted of patients had gingivitis and pa
... Show MoreA standard theoretical neutron energy flux distribution is achieved for the triton-triton nuclear fusion reaction in the range of triton energy about ≤10 MeV. This distribution give raises an evidence to provide the global calculations including the characteristics fusion parameters governing the T-T fusion reaction.
A theoretical calculation of the binding and excitation energies have been used at low – lying energies based on shell model and quantum theory. In this model, we evaluated the energies under assume Ni 28 56 30 as inert core with two nucleon extra, nucleons in the 2P3/2 , 1f 5/2 and 2P1/2 configuration. Modified Surface Delta Interaction (MSDI) and Reid's Potential (RP) theory for two body matrix elements are evaluated by using a Matlab program to calculate the energies of experimental and Reid single particle energies. Our results of the theoretical calculation have been compared with the experimental results, which show no good agreement with the experiment but have a good agreement wit
... Show MoreOrganism is considered one of the intellectual products that search for compatibility and harmony with the natural environment. Man has adopted on since the ancient times in choosing his residence through imitating nature such as animal burrows, hives, bird nests and others of the natural manifestations being spontaneous inspirations. With the development of the age, these concepts turned into an analysis that examines the philosophy that deals with the shapes and functions of various elements in the nature as a source of inspiration, and discusses the call for contemplation and achieving benefits physically and spiritually in line with the nature of the organic thought that seeks to keep up with modern technologies that are characterize
... Show More