Computational investigation of graphyne monolayer as a promising carrier for anticancer drug delivery

Al-Qaaneh AM 1 , Abosaoda MK 2 , Baldaniya L 3 , Hamid JA 4 , Sabarivani A 5 , Panigrahi R 6 Show all authors , Shankhyan A 7 , Alajmi MF 8 , Bekhit MM 9

Affiliations 

  • 1 Department of Allied Health Sciences, Al-Balqa Applied University (BAU), Al-Salt 19117, Jordan; Department of Pharmaceutical Technology, Faculty of Pharmacy, Jordan University of ‎Science and Technology (JUST), Irbid 22110, Jordan. Electronic address: Ayman.alqennh@bau.edu.jo
  • 2 College of Pharmacy, The Islamic University, Najaf, Iraq; Department of Medical Analysis, Medical Laboratory Technique College, The Islamic ‎University of Al Diwaniyah, Al Diwaniyah, Iraq; Department of Medical Analysis, Medical Laboratory Technique College, The Islamic ‎University of Babylon, Babylon, Iraq
  • 3 Marwadi University Research Center, Department of Pharmacy, Faculty of Health Sciences ‎ Marwadi University, Rajkot, Gujarat 360003, India
  • 4 Management and Science University, Shah Alam, Selangor, Malaysia
  • 5 Department of Biomedical, Sathyabama Institute of Science and Technology, Chennai, Tamil ‎Nadu, India
  • 6 Department of Microbiology, IMS and SUM Hospital, Siksha 'O' Anusandhan (Deemed to be ‎University), Bhubaneswar, Odisha 751003, India
  • 7 Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and ‎Technology, Chitkara University, Rajpura, Punjab 140401, India
  • 8 Department of Allied Science, Graphic Era Hill University, Dehradun, India; Graphic Era Deemed to be University, Dehradun, Uttarakhand, India
  • 9 Department of Pharmaceutics, College of Pharmacy, King Saud University, PO Box 2457, Riyadh 11451, Saudi Arabia
Comput Biol Chem, 2025 Jan 30;115:108369.
PMID: 39899941 DOI: 10.1016/j.compbiolchem.2025.108369

Abstract

The study employs density functional theory (DFT) to examine the drug-loading efficiency of graphyne (GYN) as a vehicle for the Tioguanine (TG) drug. The researchers analyzed the interaction energy, electrical properties of pure GYN, TG molecules, and TG@GYN complex to determine their effectiveness as a carrier. Configuration a, which utilized nitrogen and sulfur atoms in interactions, was deemed the most suitable among the three considered TG sites. Gas-phase interaction between TG drug and GYN resulted in an energy of adsorption about -1.64 eV. The study utilized non-covalent interaction (NCI) analysis to assess the interaction between GYN and TG drug, indicating weak forces of interaction in the TG@GYN complex. The HOMO-LUMO and charge-decomposition analysis described the transfer of charge from TG molecules to pure GYN during formation of TG@GYN. The results suggest that GYN could function as a promising candidate for carrying and delivering TG drug, leading to further research into similar 2D nanomaterials for drug transport applications.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

Similar publications