TY - JOUR
T1 - A computational study of perylene diimide as a potential nanocarrier for multiple drugs
T2 - adsorption, stability and release mechanisms
AU - Ayub, Ali Raza
AU - Salba,
AU - Sabir, Muhammad Zohaib
AU - Nabat, Karim Youssef
AU - Bensahbane, Imane
AU - Zubair, Sadia
AU - Iqbal, Javed
AU - Li, Hui
N1 - Publisher Copyright:
© 2026 Elsevier B.V.
PY - 2026/9/5
Y1 - 2026/9/5
N2 - Our investigation involves the analysis of perylene diimide (PDI) through DFT estimation, evaluating its potential as a drug carrier framework for Hesperetin, Melphalan, Mercaptopurine, Resveratrol, and Zidovudine. Analysis of the bond lengths between the interacting atoms indicates that PDI demonstrates exceptional carrier capabilities for the delivery of Hesperetin, Melphalan, Mercaptopurine, Resveratrol, and Zidovudine, with measurements of 2.10, 1.82, 2.24, 2.01, and 2.46 Å, respectively. The presence of hydrogen bonding interactions can be analyzed through Noncovalent Interaction (NCI) and Quantum Theory of Atoms in Molecules (QTAIM) methodologies. The dipole moments and chemical descriptors indicate the significant reactivity of the PDI nanocarriers with Hesperetin, Melphalan, Mercaptopurine, Resveratrol, and Zidovudine drugs. According to the analysis of optoelectronic properties, PDI@Mercaptopurine demonstrates a significant adsorption affinity for the perylene diimide (PDI) complex in comparison to other complexes. Moreover, the release of Mercaptopurine from the nanocarrier is enhanced by the stability of adsorption during protonation in an acidic environment, in conjunction with the brief recovery time anticipated for the PDI nanocarrier surface. After considering all the factors mentioned before, it is clear that PDI nanocarriers have a lot of promise as anticancer drug delivery methods.
AB - Our investigation involves the analysis of perylene diimide (PDI) through DFT estimation, evaluating its potential as a drug carrier framework for Hesperetin, Melphalan, Mercaptopurine, Resveratrol, and Zidovudine. Analysis of the bond lengths between the interacting atoms indicates that PDI demonstrates exceptional carrier capabilities for the delivery of Hesperetin, Melphalan, Mercaptopurine, Resveratrol, and Zidovudine, with measurements of 2.10, 1.82, 2.24, 2.01, and 2.46 Å, respectively. The presence of hydrogen bonding interactions can be analyzed through Noncovalent Interaction (NCI) and Quantum Theory of Atoms in Molecules (QTAIM) methodologies. The dipole moments and chemical descriptors indicate the significant reactivity of the PDI nanocarriers with Hesperetin, Melphalan, Mercaptopurine, Resveratrol, and Zidovudine drugs. According to the analysis of optoelectronic properties, PDI@Mercaptopurine demonstrates a significant adsorption affinity for the perylene diimide (PDI) complex in comparison to other complexes. Moreover, the release of Mercaptopurine from the nanocarrier is enhanced by the stability of adsorption during protonation in an acidic environment, in conjunction with the brief recovery time anticipated for the PDI nanocarrier surface. After considering all the factors mentioned before, it is clear that PDI nanocarriers have a lot of promise as anticancer drug delivery methods.
KW - DFT study
KW - Hydrogen bonding
KW - Non-covalent interaction
KW - Perylene diimide
KW - Recovery time
KW - Supramolecular complexes
UR - https://www.scopus.com/pages/publications/105034184458
U2 - 10.1016/j.saa.2026.127813
DO - 10.1016/j.saa.2026.127813
M3 - Article
AN - SCOPUS:105034184458
SN - 1386-1425
VL - 357
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
M1 - 127813
ER -