Structure-guided design and DFT-based optimization of natural product-derived dual inhibitors targeting CDK-1 and PARP-1

  • Mol Divers. 2026 Jan 14. doi: 10.1007/s11030-025-11456-4.
Suruchi Bhambri  1 ,  Arzoo Rai  1 ,  Prakash C Jha  2
Affiliations
  • 1. School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India.
  • 2. School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India. [email protected].
PMID: 41533013 DOI: 10.1007/s11030-025-11456-4
Keywords
Cancer; Cyclin-dependent kinase-1 (CDK-1); Density functional Theory(DFT).; Molecular docking; Molecular dynamics analysis; Pharmacophore modelling; Poly (ADP-ribose) polymerase-1 (PARP-1); Virtual screening.
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