Clindamycin Derivatives: Unveiling New Prospects as Potential Anti-Tumor Agents

Abstract

Abstract This study investigates the anti-tumor potential of Clindamycin derivatives, compounds 3 and 3e, through a multidisciplinary approach. Screening 200 Clindamycin-associated targets identified the Family A G-protein-coupled receptor as a prominent anti-tumor target. Subsequent analyses revealed 16 relevant anti-tumor proteins, with compound 3 demonstrating a strong association with a specific protein via stable hydrogen bonding. Molecular dynamics simulations identified adrenergic receptor β as a critical target, predominantly localized in the plasma membrane and endoplasmic reticulum. These findings suggest that compound 3 may enhance natural defense mechanisms against tumors by regulating immune responses in the tumor microenvironment, offering a potential avenue for novel anti-tumor drug development.