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.
This research involves the preparation of new ligands 1,1,2,2- tetrakis (sodium acetate thio)ethylene(L1) and 1,1,2- tris(sodiumacetatethio) ethylene(L2), through the reaction of disodium thioglycolate) with tetra chloro ethylene or tri chloro ethylene in (1:4) or (1:3) moler ratio . Homodinucliar complexes of general formlu [M2(L1)] and [M2(L2)ClH2O] , when M= Co(II), Ni(II), Cu (II) and Zn(II) also mono nuclear complexes of general formula [M(L2)] . The prepared complexes were characterized using spectral method (UV/Visible/ IR) , metal content analysis , magnetic and atomic measurements . The spectral and magnetic measurement indicats that some complexes have tetrahedral or square planar complexes environtment .
The present work involved synthesis of new thiozolidinone derivatives,These derivatives could be divided into three type of compounds; quinolin-2-one[V]a,b ,Schiff bases[VI]a,b and imide compounds[VII]a-d. The reaction p-Hydroxyacetophenone with thiosemicarbazide led to formation thiosemicarbazon compound [II], the reacted of thiosemicarbazone with chloro acetic acid in CH3CO2Na led to yield 4- thiazelidinone compound[III] in addition, thiosemicarbazide was POCl3 to [III] give [IV] compound used intermediates to synthesis new compounds of reacted with two type of coumarin in glacial acetic acid to give quinolin-2-one[V]a,b, The later compound refluxing with different benzaldehyde in dry benzene and glacial acetic acid give Schiff bases[VI]a
... Show MoreThis work comprises the synthesis of new thioxanthone derivatives containing C-substituted thioxanthone. To obtain these derivatives, the o-mercapto benzoic acid was chosen as the starting material, which was reacted with dry benzene in sulfuric acid (98 %) to produce the thioxanthone (1). The 2,7-(disulfonyl phosphine imine) thioxanthone (4-8) were prepared from reaction of compound (1) with chlorosulfonic acid gave 2,7-(disulfonyl chloride) thioxanthone (2). Treatment of (2) with sodium azide to produce 2,7-(disulfonyl azide) thioxanthone (3). Condensation of (3) with phosphorus compounds afforded compounds (4-8). The 2,7-(disulfonamide) thioxanthone (9-21) was obtained when co
... Show MoreCoronary artery disease (CAD) is a major health concern and leading of death in individuals with type 2 diabetes mellitus (T2DM). Glutathione S – Transferase(GST) are known for their broad range of detoxification and in the metabolism of xenobiotics . The role of functional variants of these genes in the development of various disorder is proven. We investigated the possible role of these variants in the development of CAD in T2DM patients. In this case – control study a total of 60 patients (T2DM = 30 ; T2DM – CAD = 30) and 30 controls were included. Serum lipid profiles were measured and DNA was extracted from the blood samples. Multiplex PCR for GSTT1/M1 (present / null) polymorphism, were performed for genotyping of study pa
... Show MoreIn this study, thermal characteristics of a two-phase closed heat pipe were investigated experimentally and theoretically. A two-phase closed heat pipe (copper container, Fluorocarbon FC-72 (C6F14) working fluid) was fabricated to examine its performance under the effect of input heat flux range of 250–1253 W/m2 , 70% fill charge ratio and various tilt angles. The temperature distribution along the heat pipe, input heat to evaporator section, and output heat from condenser were monitored. A comprehensive mathematical model was developed to investigate the steadystate heat transfer performance of a two-phase closed heat pipe. A steady state analytical model, is presented to determine important parameters on the design of two-phase close
... Show MoreEducation quality evaluation is one of the objectives of education quality. The evaluation includes assessing the education standards and academic program outcomes to develop intellectual, scientific and practical concepts for the educational structure. It considers the determination of the rates of the number of accepted students and graduates. The research focuses on "what are the levels of education quality according to the evaluation mechanisms in the design department" to enhance the quality system and the objectives of theoretical and applied education.
It is identifying the levels of education quality and evaluating it according to the numbers and rates of graduate students of the design department branches for morning and ev
Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca
... Show MoreThe prevalence of diabetes is increasing rapidly and is now recognized as a significant global health problem. Diabetes occurs when a person does not produce enough insulin due to an imbalance in insulin production. This can lead to the failure of organs and tissues such as the kidneys, heart, blood vessels, eyes, nerves, and kidneys. As a result, early diagnosis and classification of type 2 diabetes mellitus (T2DM) are critical to aiding physician assessments. Subsequently, the current study aims to determine irisin levels in patients with T2DM and pre-DM as early predictors for disease cases. The current study included 138 subjects divided into three groups based on fasting blood glucose (FBG) and glycosylated hemoglobi
... Show More2(2-Tetrahydropyranylthio) methyl cyclopropyl amines were synthesized from allylmercaptan through several steps. The structures of the intermediates and the final products where confirmed through IR, NMR and elemental analysis, these compounds may be of value in the treatment of diseases where free radicals are implicated in their pathogensis, since the thio and the amino groups of the synthesized compounds may act as free radical scavengers.