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.
In :the _pr sent _paper we report ths. ynthesis ·of a new li:ga!!d..
[f4LJ [{'2 {1-'[(2-hyd•:0xy-.ben:zy1i.den·e)..,bxcJrazanci}:etby-l }benzerieÂ
J,5 t;rtiol .aad its complexes ·w-ith '('Mlif(1 J Fev 1 ), ed(J'l), and. :f.::I:g 01>-)
The ligand \VS preP..ated rin tWo steps' • fp I t}Je nrst stea -soJutiQil Qf
-saUcyla[deeyeq. ip methatt:oJ . re3ctcd lU1der reflux
... Show MoreIn the cuurent article, the photophysical properties of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione were investigated. The visible absorption bands at 527, 558 and 362 nm in propylene carbonate and the compound was found to be fluorescent in solution and in the plastic film with emission wavelengths between 550- 750 nm. The Stokes Shift of P.C., acetonitrile, diethyl ether, Tetrahydrofuran THF, cyclohexane, dibutyl ether, and dichloromethane DCM are 734, 836, 668, 601, 601, 719, and 804 cm-1 in respectively. The Stokes Shift Δ was less in THF and cyclohexane, than the solvents, which indicates that the energy loss is less between the excitation and fluorescence states. The
... Show MoreThe Na-alginate bead is commonly used in biotechnology fields such as adsorption due to ion exchange between Ca and Na with elements. Scanning electron microscopy (SEM-EDX) has proven to be a comparative method in the detections of these adsorbed elements, but the un-flat forming area of beads that can introduce impossible of the detection of element adsorbed. In contrast, X-ray fluorescence (XRF) documents analysis of elements, direct examination, which may analysis the adsorbents of elements. Here, this Study evaluated the possibility by using XRF for the direct analysis for examples of Cd and Ag in a bench stand. This Study compared this to commonly use
... Show MoreNanoparticles of humic acid and iron oxide were impregnated on the inert sand to produce sorbent for treating groundwater contained of cadmium and copper ions by technology of permeable reactive barrier (PRB). Sewage sludge was the source of the humic acid to prepare the coated sand by humic acid—iron oxide (CSHAIO) sorbent; so, this work is consistent with sustainable development. For 10 mg/L metal concentration, batch tests at speed of 200 rpm signified that the removal efficiencies are greater than 90% at sorbent dosage 0.25 g/ 50 mL, pH 6 and contact time 1 h. The kinetic data was well described by the Pseudo first-order model indicating that physicosorption is the predominant mechanism. The maximum adsorption capacities (qmax) were c
... Show MoreThis study proposed using color components as artificial intelligence (AI) input to predict milk moisture and fat contents. In this sense, an adaptive neuro‐fuzzy inference system (ANFIS) was applied to milk processed by moderate electrical field‐based non‐thermal (NP) and conventional pasteurization (CP). The differences between predicted and experimental data were not significant (
In this research, titanium dioxide nanoparticles (TiO2 NPs) were prepared through the sol-gel process at an acidic medium (pH3).TiO2 nanoparticles were prepared from titanium trichloride (TiCl3) as a precursor with Ammonium hydroxide (NH4OH) with 1:3 ratio at 50 °C. The resulting gel was dried at 70 °C to obtain the Nanocrystalline powder. The powder from the drying process was treated thermally at temperatures 500 °C and 700 °C. The crystalline structure, surface morphology, and particle size were studied by using X-ray diffraction (XRD), Atomic Force Microscopy (AFM), and Scanning Electron Microscope (SEM). The results showed (anatase) phase of titanium dioxide with the average grain size
... Show MoreA theoretical calculation of the reorganization energies is demonstrated for semiconductor (TiOâ‚‚, ZnO) and organic dye (safranine T, and coumarin) with a variety solvent such that (water, 1Âpropanol, Formamide, Acetonitrile and Ethanol). The reorganization energy values for dye –semiconductor interface system are large in high polar solvent (water 741 .0 ï¬ , Acetonitrile 708 .0 ï¬ , Ethanol 669 .0 ï¬ ) and small in low polar solvent(1Âpropanol 635 .0 ï¬ . The reorganization energy in safranine T –semiconductor system is larger ( 635 741.0 ï€ )than in coumarin –semiconductor for with the same solvents ( 612
... Show MoreYtterbium-doped (Y2O3), (Sc2O3) and (YAG) crystals are very important for high-power thindisk lasers. These lasers have shown their ability to operate quasi-three-level materials with high
efficiency as well as high thermal conductivity ratio for crystalline hosts. All these reasons have
required studying this type of laser. In the present work, the analytical solution was found for the
equation of laser output power, pumping threshold power, and efficiency of a quasi-three-level
thin disk laser. The numerical solution of these equations was also found through the Matlab
program at the fundamental transverse mode, at a temperature of 299K0
and with high pumping
capabilities in order to know the e
The article examines metaphors as one of the fundamental means used by D. Rubina when writing the novel “Parsley Syndrome” to form images of dolls as equal heroes of the work. The author of the article continues research related to the work of Dina Ilinichna Rubina, a representative of modern Russian prose.