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

    The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os₃(µ-H)₃(µ³-ɳ²-CC₇H₃(2-CH₃)NS)(CO)₈] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os₃H₃) reveals the absence of any critical points and bond paths connecting any pairs of O

New Schiff base ligand 2-((4-amino-5-(3, 4, 5-trimethoxybenzyl) pyrimidin- 2-ylimino) (phenyl)methyl)benzoic acid] = [HL] was synthesized using microwave irradiation trimethoprim and 2-benzoyl benzoic acid. Mixed ligand complexes of Mn((ІІ), Co(ІІ), Ni(ІІ), Cu(ІІ), Zn(ІІ) and Cd(ІІ) are reacted in ethanol with Schiff base ligand [HL] and 8-hydroxyquinoline [HQ] then reacted with metal salts in ethanol as a solvent in (1:1:1) ratio. The ligand [HL] is characterized by FTIR, UV-Vis, melting point, elemental microanalysis (C.H.N), 1H-NMR, 13C-NMR, and mass spectra. The mixed ligand complexes are characterized by infrared spectra, electronic spectra, (C.H.N), melting point, atomic absorption, molar conductance and magnetic moment me

The Co (II), Ni (II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II) complexes of mixed of amino acid (L-Alanine ) and Trimethoprim antibiotic were synthesized. The complexes were characterized using melting point, conductivity measurement and determination the percentage of the metal in the complexes by flame (AAS). Magnetic susceptibility, Spectroscopic Method [FT-IR and UV-Vis]. The general formula have been given for the prepared mixed ligand complexes [M(Ala)2(TMP)(H2O)] where L- alanine (abbreviated as (Ala ) = (C5H9NO2) deprotonated primary ligand, L- Alanine ion .= (C5H8NO2-) Trimethoprim (abbreviated as (TMP ) = C10H11N3O3S M(II) = Co (II),Ni(II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II). The results showed that the deprotonated L- Alanine b

KE Sharquie, AA Noaimi, MM Al-Salih, Saudi Medical Journal, 2008 - Cited by 56

The simulation of passively Q-switching is four non – linear first order differential equations. The optimization of passively Q-switching simulation was carried out using the constrained Rosenbrock technique. The maximization option in this technique was utilized to the fourth equation as an objective function; the parameters, γa, γc and β as were dealt with as decision variables. A FORTRAN program was written to determine the optimum values of the decision variables through the simulation of the four coupled equations, for ruby laser Q–switched by Dy +2: CaF2.For different Dy +2:CaF2 molecules number, the values of decision variables was predicted using our written program. The relaxation time of Dy +2: CaF2, used with ruby was

The study aimed to evaluate the level of MMP‑2 in acute myeloid leukemia (AML) patients in comparison with that in remission status, and healthy subjects, and to find its correlation with hematologic parameters. This study included sixty newly diagnosed AML patients. Remission status was assessed after induction chemotherapy. The overall survival (OS) was determined after 6 months. The plasma MMP‑2 level was measured at diagnosis by enzyme immunoassay. Twenty‑eight healthy individuals were recruited as a control group. Plasma MMP‑2 was higher in AML patients than in healthy individuals (P = 0.005). The level of MMP‑2 was much higher in the M5 subtype than in the other subtypes (P = 0.0001). There was no statistically significant d

S Khalifa E, N Adil A, AS Mazin M…, 2008