Mathematical Modeling: Cisplatin Binding to Deoxyribonucleic Acid

Mansoor H. Alshehri ()
Additional contact information
Mansoor H. Alshehri: Department of Mathematics, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

Mathematics, 2023, vol. 11, issue 1, 1-12

Abstract: The discovery of the cisplatin drug attracted considerable research attention as scientists strove to understand the drug’s mechanism in the human body that is responsible for destroying cancer cells, particularly the coordination between the cisplatin drug and deoxyribonucleic acid. Here, the binding energies of a cisplatin molecule relative to double-stranded deoxyribonucleic acid are obtained. The interactions of the system are determined by performing double integrals, and the analytical expressions are derived from the Lennard–Jones function and the continuum approximation; here, it is assumed that a discrete atomic structure might be replaced by surfaces with a constant average atomic density. The results observed that the cisplatin molecule is binding to the double-stranded deoxyribonucleic acid at either the minor or major grooves. By minimizing the interaction energies between the cisplatin molecule and the minor and major grooves, for arbitrary distances λ and arbitrary tilt angles φ from the axis of the helix of the double-stranded deoxyribonucleic acid, the binding energies are determined, and their values are ≈ − 6 and ≈ − 12.5 (kcal/mol), respectively. Thus, we may deduce that the major groove in double-stranded deoxyribonucleic acid is the most preferred groove for linking with the cisplatin molecule. The current analysis might help in the equivalent continuum modeling of deoxyribonucleic acids and nanocomposites.

Keywords: double-stranded DNA; mathematical modeling; cisplatin; continuum approximation; Lennard–Jones potential (search for similar items in EconPapers)
JEL-codes: C (search for similar items in EconPapers)
Date: 2023
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.mdpi.com/2227-7390/11/1/235/pdf (application/pdf)
https://www.mdpi.com/2227-7390/11/1/235/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jmathe:v:11:y:2023:i:1:p:235-:d:1023178

Access Statistics for this article

Mathematics is currently edited by Ms. Emma He

More articles in Mathematics from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().