Exploration of 4-tolyl-5-(p-tolyloxymethyl)-4H-1,2,4-triazole thioethers as potent 15-LOX inhibitors supported by in vitro, in silico, MD simulation and DNA binding studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139963 - 139963

Published: Sept. 7, 2024

Language: Английский

Multifunctional Pyrazolo[3,4-d]Pyrimidine Analogs (HCQ-PPs): Design, Synthesis and Anti-SARS-CoV-2 Evaluation

Polycyclic aromatic compounds, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 22

Published: Oct. 9, 2024

The novel, highly infectious SARS-CoV-2 virus caused millions of deaths and infections globally. At the same time, emerged drug repurposing strategy may ultimately not yield a significant clinical benefit. Herein, we designed synthesized novel class pyrazolo[3,4-d]pyrimidines (HCQ-PPs) whose structures were verified by spectral analytical means as anti-SARS-CoV-2 agents. CPE-inhibition assay 6-((2-hydroxyethyl)aminomethyl) HCQ-PP-1 most active analog, exposing about 50% 29% inhibition compared to remdesivir (88.75% 70.42% inhibition) at 100 10 µM, respectively, indicating pivotal role N1, C3 C4 functionalization. docking results displayed unique binding mode in Mpro pocket that could underlie its potential activity with FRED energies −7.71 comparable (-6.71). Its drug-likeness properties met criteria Pfizer an excellent ADMET profile. Therefore, this study presents lead compound is worthy further investigation improvement.

Language: Английский

Thiazole – A promising scaffold for antituberculosis agents and structure–activity relationships studies

Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 154, P. 108035 - 108035

Published: Dec. 7, 2024

Language: Английский