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A computational study of intercalation of streptozotocin (STZ) into DNA base pairs

Muhammad Isa Khan1, Salma Gulzar2, Abdul Majid2

  • 1Department of Physics, University of Gujrat, Gujrat, Pakistan. Muhammad.isa@uog.edu.pk.

Journal of Molecular Modeling
|February 9, 2021
PubMed

Insights

This study reveals how the anticancer drug Streptozotocin (STZ) intercalates into DNA, breaking base pair bonds. This intercalation process, involving free radicals, disrupts DNA replication in cancer cells.

Area of Science:

  • Computational Chemistry
  • Molecular Biology
  • Oncology

Background:

  • Deoxyribonucleic acid (DNA) drug intercalation is a recognized strategy in cancer treatment.
  • Streptozotocin (STZ) is an anticancer agent particularly effective against pancreatic cancer due to its toxic properties.

Purpose of the Study:

  • To investigate the intercalation mechanism of the anticancer drug STZ into DNA sequences (ATGC).
  • To computationally analyze the structural and electronic changes during STZ-DNA intercalation using Density Functional Theory (DFT).

Main Methods:

  • Utilized the ADF-Molecule code, a DFT implementation employing Slater-type orbitals (STO).
  • Performed calculations using Generalized Gradient Approximation (GGA) and hybrid exchange-correlation functionals with TZ2P basis sets.
  • Simulated the intercalation of STZ into a DNA sequence composed of ATGC base pairs.

Main Results:

  • Observed the breaking of bonds between DNA base pairs during the intercalation process.
  • Identified free radicals as key factors causing disturbances in DNA base configurations during intercalation.
  • Demonstrated that these disturbances lead to discontinuities in DNA sequence replication.

Conclusions:

  • The intercalation of STZ into DNA involves significant structural disruptions, including bond breakage.
  • Free radical-mediated alterations in base pairing are critical to the observed DNA damage.
  • These intercalation-induced disruptions can impede DNA replication, offering a potential mechanism for STZ's anticancer activity.
Keywords:
ADFBase pairDFTDNAOptimization

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