Rahadian Zainul, Abdulrahman Qais Khaleel, Hanan Hassan Ahmed, Soumya V Menon, Junainah Abd Hamid, Arwa Omar Al Khatib, Aseel M. Aljeboree, Ahmed Elawady
Within this piece of research, DFT calculations were undertaken in order to investigate the drug-loading performance of graphyne for Purinethol. In order to evaluate the possibility of using graphyne as a carrier, the energetic, geometrical and optimized attributes of graphyne, Purinethol, and the complex of graphyne and Purinethol were investigated. We investigated three sites, namely a, b and c, in the structures of Purinethol for its interaction with graphyne. The most suitable interaction was the one in which sulfur and nitrogen atoms were involved. Purinethol had an interaction with graphyne with the adhesion-energy of −1.87 eV in the gaseous phase. The non-covalent interaction analysis was performed to explore the interaction of graphyne with Purinethol. Based on the analysis results, the interaction forces of the complex of graphyne and Purinethol were weak. The HOMO-LUMO analysis and charge-decomposition analysis were performed to describe the charge transported from Purinethol to graphyne during the formation of graphyne and Purinethol. The results demonstrated the possibility of using graphyne as a suitable carrier for Purinethol. The theoretical results obtained within this work can inspire researchers to find novel 2D nanomaterials for drug delivery purposes. © 2024 Elsevier B.V.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Indonesia; Department of Medical Instruments Engineering, Al-Maarif University College, Al-Anbar, 31001, Iraq; College of Pharmacy, Alnoor University, Mosul, Iraq; Department of Chemistry and Biochemistry School of Sciences, Jain (Deemed to be University), India; Management and Science University, Shah Alam, Selangor, Malaysia; Hourani Center for Applied Scientific Research, Al-Ahliyya Amman University, Amman, Jordan; Department of Chemistry, College of Science for Women, University of Babylon, Iraq; College of Technical Engineering, The Islamic University, Najaf, Iraq; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Professor Fellow, Superior University, Lahore, Pakistan
