Structure-based design, synthesis, computational screening and biological evaluation of novel pyrrole fused pyrimidine derivatives targeting InhA enzyme
Year: 2025
Type: article
Abstract: demonstrating greater efficacy than the standard drug isoniazid. Several other analogues also showed moderate to good inhibitory activity. Selected compounds were further assessed for cytotoxicity using human lung cancer (A549) and normal RAW cell lines, revealing low toxicity profiles. Enzymatic assays indicated that compound 4g achieved 36% inhibition of InhA at a concentration of 50 μM. Additionally, molecular dynamics simulations were conducted to analyze the stability of the protein-ligand complexes, suggesting that these compounds hold potential for future development as InhA inhibitors in the fight against MDR-TB.
Source: RSC Advances
DOI: 10.1039/d5ra03004h
Institutions: JSS Academy of Higher Education and Research, JSS College of Pharmacy, King Khalid University, Birla Institute of Technology and Science - Hyderabad Campus, Birla Institute of Technology and Science, Pilani, Centre National de la Recherche Scientifique, Université de Toulouse, Nitte University
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,042
Awards: G3634993942, G7854963286
OpenAlex ID: W4412520114