Synthesis, crystal structure, and antiviral evaluation of new imidazopyridine-schiff base derivatives: and anti-HIV studies.

A series of Imidazo[1,2-]pyridine-Schiff base derivatives were synthesized and characterized using H NMR, C NMR, Mass Spectrometry and FTIR techniques, and the structure of 4a was further confirmed through single-crystal X-ray diffraction analysis. Density Functional Theory (DFT) has been used to investigate the structural and electronic properties. The synthesized compounds were evaluated for their antiviral activity against human immunodeficiency virus type-1 (HIV-1) and human immunodeficiency virus type-2 (HIV-2) in MT-4 cells.

Unlocking Benzosampangine's Potential: A Computational Approach to Investigating, Its Role as a PD-L1 Inhibitor in Tumor Immune Evasion via Molecular Docking, Dynamic Simulation, and ADMET Profiling.

The interaction between programmed cell death protein 1 (PD-1) and its ligand PD-L1 plays a crucial role in tumor immune evasion, presenting a critical target for cancer immunotherapy. Despite being effective, current monoclonal antibodies present some drawbacks such as high costs, toxicity, and resistance development. Therefore, the development of small-molecule inhibitors is necessary, especially those derived from natural sources.

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-]pyrimidine-Schiff Base Derivative: ()-2-Phenyl--(thiophen-2-ylmethylene)imidazo[1,2-]pyrimidin-3-amine.

In this study, ()-2-phenyl--(thiophen-2-ylmethylene)imidazo[1,2-]pyrimidin-3-amine is synthesized, and detailed spectral characterizations using H NMR, C NMR, mass, and Fourier transform infrared (FT-IR) spectroscopy were performed. The optimized geometry was computed using the density functional theory method at the B3LYP/6-311++G(d,p) basis set. The theoretical FT-IR and NMR (H and C) analysis are agreed to validate the structural assignment made for .