2. Academic Validation
  3. Structure-guided design and DFT-based optimization of natural product-derived dual inhibitors targeting CDK-1 and PARP-1

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

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. prakash.jha@cug.ac.in.
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.

Figures
Products
  • Cat. No.
    Product Name
    Description
    Target
    Research Area
  • HY-181140
    CDK-1/PARP-1抑制剂
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