Synthesis, molecular docking, pharmacological evaluation, MD simulation, and DFT calculations of quinazolin-12-one derivatives as PDK1 inhibitors.

ABSTRACT: 3-Phosphoinositide-dependent protein kinase-1(PDK1) is a vital kinase in cellular signaling that regulates growth and survival, playing a crucial role in cancer by activating Akt within the PI3K/Akt pathway. Elevated PDK1 levels correlate with tumor progression and chemotherapy resistance, highlighting its potential as a therapeutic target and biomarker. Schiff bases (SBs) are widely utilized as anticancer agents, as well as for antiviral, antipyretic, antimicrobial, antifungal, antiproliferative, and anti-inflammatory purposes. In this study, we synthesized a series of new quinazolin-12-one derivatives with moderate to good yields (72-92%) and evaluated their efficacy against PDK1 using in silico methods. Comprehensive computational studies, including quantum chemical calculations,

SUBMITTER: Sadeghian Z 

PROVIDER: S-EPMC12341467 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature