DOI: 10.1039/d5ra03831f ISSN: 2046-2069
From silico to benchtop: cosmosiin as a PD-1/PDL-1 immune checkpoint inhibitor revealed through DFT, network pharmacology analysis, and molecular docking integrated experimental verification
Reem I. Alsantali, Abdulaziz M. Almohyawi, Manzoor A. Rather, Jan M. Mir, N. A. Dangroo, Faisal A. Almalki, Taibi Ben Hadda, Rabab S. Jassas, Sultan I. Alkubaysi, Saleh A. AhmedThis study investigated the anti-PD-1/PD-L1 inhibition potential of the flavonoid cosmosiin against breast cancer (BC) using computational chemistry, network pharmacology, bioinformatics, and validated by experimental assays.