Design, synthesis, and computational studies of novel imidazo[1,2-a]pyrimidine derivatives as potential dual inhibitors of hACE2 and spike protein for blocking SARS-CoV-2 cell entry.

In the present work, a new series of imidazo[1,2-a]pyrimidine Schiff base derivatives have been obtained using an easy and conventional synthetic route. The synthesized compounds were spectroscopically characterized using 1H, 13C NMR, LC-MS(ESI), and FT-IR techniques. Green metric calculations indicate adherence to several green chemistry principles. The energy of Frontier Molecular Orbitals (FMO), Molecular Electrostatic Potential (MEP), Quantum Theory of Atoms in Molecules (QTAIM), and Reduced Density Gradient (RDG) were determined by the Density Functional Theory (DFT) method at B3LYP/6-31 G (d, p) as the basis set. Moreover, molecular docking studies targeting the human ACE2 and the spike, key entrance proteins of the severe acute respiratory syndrome coronavirus-2 were carried out along with hACE2 natural ligand Angiotensin II, the MLN-4760 inhibitor as well as the Cannabidiolic Acid CBDA which has been demonstrated to bind to the spike protein and block cell entry. The molecular modeling results showed auspicious results in terms of binding affinity as the top-scoring compound exhibited a remarkable affinity (-9.1 and -7.3 kcal/mol) to the ACE2 and spike protein respectively compared to CBDA (-5.7 kcal/mol), the MLN-4760 inhibitor (-7.3 kcal/mol), and angiotensin II (-9.2 kcal/mol). These findings suggest that the synthesized compounds may potentially act as effective entrance inhibitors, preventing the SARS-CoV-2 infection of human cells. Furthermore, in silico, ADMET, and drug-likeness prediction expressed promising drug-like characteristics.

Integrating experimental and theoretical studies in the development of a novel alginate-based bio-composite for copper anticorrosion in 3.5 % NaCl environments.

The development of new coatings based on a biopolymer, epichlorohydrin-modified alginate, and alginate-epichlorohydrin-SrTiO3 nanocomposites incorporating SrTiO3 (STO) nanoparticles in the alginate (Alg) matrix (Alg-Ep-STO), has been addressed in this study. Various characterization techniques were employed to analyze the prepared compounds, including X-ray diffraction spectroscopy (XRD), Fourier-transform infrared spectroscopy (FTIR), as well as surface analysis methods such as Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDX). Furthermore, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarisation (PDP) methods were used to evaluate corrosion inhibition and protection durability. The results demonstrate that the incorporation of STO nanoparticles into the alginate matrix with epichlorohydrin significantly improved the metal's resistance to corrosion. The experimental findings received reinforcement from various computational methods, including density functional theory (DFT), Molecular Dynamics (MD) and Monte Carlo (MC) simulations, which were employed to investigate the interactions between the Alg-Ep-STO nanocomposite and the copper surface. The computational outcomes revealed that the Alg-Ep-STO nanocomposite exhibits robust adhesion to the copper surface, maintaining a flat orientation, with its alignment being notably influenced by the presence of STO nanoparticles.

Various synthesis and biological evaluation of some tri -tetra-substituted imidazoles derivatives: A review.

The imidazole nucleus represents a significant group of heterocyclic molecules with diverse significance in the modern world due to its exploration potential and various pharmacological applications. The relevance of imidazole and its derivatives has gained popularity in recent years, especially in the production of commercial drugs and the treatment of various conditions. The imidazole nucleus is present in many natural compounds and widely distributed in essential amino acids, such as l-histidine, whose derivatives exhibit powerful pharmacological properties. In this review, we delve into the historical timeline and development of synthetic pathways for tri- and tetra-substituted imidazoles used in the renowned Radziszewski reaction. Furthermore, we explore various bacteriological applications documented in the literature, as well as current advances in preclinical approaches to imidazole-based drug discovery. Tri- or tetra-substituted imidazole derivatives show strong potential for new synthesis methods, such as reflux or microwave, as well as various biological activities.