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.
A new series of Schiff bases compounds , containing an azomethine linkage was synthesized and expected to be biologically active .The structures of these compounds were identified by IR , Uv/vis spectra , melting points and followed by T.L.C.The biological activity of these compounds was studied
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... Show MoreThis work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.
A theoretical study has been proposed to investigate the effects of different laser radiations (Nd - glass, DF and C02) as a heating source on different glass samples (Optical glass, Bk - 7 and Soda - lime glass) and different waves lengths (10.6, 3.8, 1.6) ???. The heat changes as which are resulted due irradiation with laser sources have been determined by using the one dimension mathematical relation as a function of time (t) and depth (z). The results of the study show ed that the irradiation with C02 laser had a greater effect than DF laser, while the effects of Nd - glass laser were minimal with a power density of (1.8*10?? w/m2) within atime(l^sec).(Forboth Kinds) The change in the temperatures were not exceeded than (70"K) in all sa
... Show MoreA Laced Reinforced Concrete (LRC) structural element comprises continuously inclined shear reinforcement in the form of lacing that connects the longitudinal reinforcements on both faces of the structural element. This study conducted a theoretical investigation of LRC deep beams to predict their behavior after exposure to fire and high temperatures. Four simply supported reinforced concrete beams of 1500 mm, 200 mm, and 240 mm length, width, and depth, respectively, were considered. The specimens were identical in terms of compressive strength ( 40 MPa) and steel reinforcement details. The same laced steel reinforcement ratio of 0.0035 was used. Three specimens were burned at variable durations and steady-state temperatures (one
... Show MoreBeen manufacturing detector Altosalih optical pattern contact metal semiconductor through deposition poles of aluminum metal on the chips of crystal cadmium Tleraad (CdTe) with directional [111] and growing with laboratory and annealed at a temperature 80c for 30 minutes and eat Study of some electrical properties nailed and scoutNmadj ??????? copper with non ??????? models to see effect Alichoab well research deals impact Alichoab and frequency detector resistance