Fragment-based diffusion modeling is an efficient and interpretable strategy for the discovery of computationally prioritized PD-L1 small-molecule candidate inhibitors and offers a promising framework for tackling challenging targets in cancer immunotherapy.
Overall, MD1-MD5 demonstrated excellent binding, structural stability, and pharmacokinetic properties, making them strong candidates for future CDK2-targeted anticancer research.
Dharmesh A. Patel, Apurva Prajapati, Siddharth S. Patel et al.· Biotechnology and applied bi...· 0 citations
Design and development of theranostic gold nanostructures functionalized with PD-L1-targeting peptides (PTP, sPTP, and rPTP) whose sequences were identified combining structural analysis of the PD-1/PD-L1 interaction interface and molecular dynamics simulations are reported.
Micaela Giannetti, Marina Gobbo, Lucio Litti et al.· ACS Applied Bio Materials· 0 citations
It is demonstrated that quadrant-based fragment docking provides an effective strategy for designing inhibitors targeting proteins with large binding cavities and provides promising lead compounds for the development of TIPE2 inhibitors.
Dorothea West, Pearl Miller, Jerica Wilson et al.· The Scientist· 0 citations
The quaternary ammonium strategy represents an effective approach to developing water-soluble PD-1/PD-L1 inhibitors with dual immunomodulatory and antiangiogenic functions.
Jianwei Xu, Pan Yang, Xixiang Yang et al.· Journal of Medicinal Chemist...· 0 citations
A comparative, structure-driven analysis of PD-L1 complexes deposited in the Protein Data Bank is presented and it is demonstrated that distinct inhibitory modalities converge on the same functional CC′FG hotspot region while employing fundamentally different neutralization mechanisms.
Imma Capriello, T. Moreira Pereira, Gustavo Barbosa Reis et al.· Journal of Medicinal Chemist...· 0 citations
The crystal structure of the CLIC1-covalent inhibitor complex at 1.9 Å resolution is solved, providing invaluable insights into their binding mechanisms and paving the way for further anti-cancer drug discovery.
Sibasis Sahoo, L. Panchariya, Uma Chaudhary et al.· Cancer Research· 0 citations