Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach

Mehvish Perveen; Sidra Nazir; Ahmad Wahab Arshad; Muhammad Issa Khan; Maria Shamim; Khurshid Ayub; Muhammad Asif Khan; Javed Iqbal

doi:10.1016/j.bpc.2020.106461

Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach

Biophys Chem. 2020 Dec:267:106461. doi: 10.1016/j.bpc.2020.106461. Epub 2020 Aug 27.

Authors

Mehvish Perveen¹, Sidra Nazir², Ahmad Wahab Arshad³, Muhammad Issa Khan⁴, Maria Shamim¹, Khurshid Ayub⁵, Muhammad Asif Khan⁶, Javed Iqbal⁷

Affiliations

¹ Department of Chemistry, University of Agriculture, Faisalabad 38040, Pakistan.
² Faisalabad Institute of Cardiology, Faisalabad, Pakistan.
³ Children Hospital Faisalabad, Pakistan.
⁴ National Institute of Food Science &Technology, University of Agriculture, Faisalabad, Pakistan.
⁵ Department of Chemistry, COMSAT University Islamabad, Abbottabad Campus, KPK 22060, Pakistan.
⁶ Department of Food Science &Technology, University of Agriculture, Faisalabad, Sub-Campus Burewala, Vehari, Pakistan.
⁷ Department of Chemistry, University of Agriculture, Faisalabad 38040, Pakistan; Punjab Bio-energy Institute, University of Agriculture, Faisalabad 38040, Pakistan. Electronic address: Javed.Iqbal@uaf.edu.pk.

PMID: 32919257
DOI: 10.1016/j.bpc.2020.106461

Abstract

In the current study, for the first time; the drug loading efficacy of graphitic‑carbon nitride (g-C3N4) for an anticancer drug, cisplatin was evaluated. To explore the effectiveness of g-C3N4 as a drug-delivery system, some important properties of cisplatin drug, g-C3N4 carrier, and g-C3N4-cisplatin complex were calculated at ground state and excited state. The cisplatin drug prefers to interact via H atoms to the N atoms of g-C3N4 carrier with an adsorption energy of about -1.25 eV. The type of interactions between g-C3N4 carrier molecule and cisplatin drug are visualized with the help of non-covalent interaction (NCI) analysis which demonstrated the presence of weak non-covalent interactions. These weak interactions between cisplatin drug and g-C3N4 carrier play a key role in drug-offloading at the target site. The charge-transfer process was studied with the help of HOMO-LUMO analysis and further supported by charge-decomposition analysis (CDA). Furthermore, excited-state calculations for g-C3N4-cisplatin complex revealed that λ_max is red-shifted by 154 nm in the gaseous phase, and the inclusion of water results in the blue shift of λ_max. Interestingly, by comparing theoretical and experimental spectra, it was found that our theoretical spectra in the solvent phase are in close agreement with experimental results. The photoinduced electron-transfer (PET) process and its effect on fluorescence phenomena, was investigated for different excited-states of g-C3N4-cisplatin complex with the help of electron-hole theory. Moreover, g-C3N4 with +1 and - 1 charge state shows negligible structural distortion and it also gives stable complexes with cisplatin drug. Overall the findings suggest that g-C3N4 could be used as an efficient drug-delivery system for the cisplatin drug to treat various types of cancer.

Keywords: Cisplatin; DFT; Drug delivery; Graphitic carbon nitride.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Antineoplastic Agents / chemistry*
Cisplatin / chemistry*
Density Functional Theory*
Drug Carriers / chemistry
Drug Delivery Systems*
Electron Transport
Graphite / chemistry*
Humans
Nitrogen Compounds / chemistry*

Substances

Antineoplastic Agents
Drug Carriers
Nitrogen Compounds
graphitic carbon nitride
Graphite
Cisplatin