A computational study of perylene diimide as a potential nanocarrier for multiple drugs: adsorption, stability and release mechanisms

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 -