ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Metal doped fullerene complexes as promising drug delivery materials against COVID-19

Shamsa Bibi, Shafiq Urrehman, Laryeb Khalid, Muhammad Yaseen, Abdul Quyyam Khan, and Ran Jia

Department of Chemistry, University of Agriculture Faisalabad, Faisalabad, Pakistan

E-mail: shamsa.shafiq@uaf.edu.pk

Received: 21 May 2021  Accepted: 2 August 2021

Abstract:

An outbreak of respiratory disorder caused by coronavirus has been named as coronavirus infection 2019 (COVID-19). To find a specific treatment against this disease researchers are at the frontline. To cure COVID-19, favipiravir (FPV) has been reported as an effective drug based on its high recovery rate. Among nanomaterials, fullerene C60 has achieved enormous attention as a drug delivery vehicle due to its good bioavailability and low toxicity. Hence, in this work, we have investigated the potential of metal-doped fullerene as a drug carrier, based on DFT calculations by using M06-2X functional and 6-31G(d) basis set in water media. In this research electronic parameters and adsorption energy of FPV on interaction with metal-doped (Cr, Fe, and Ni) fullerene is studied. The charge transfer between drug and doped fullerene has been studied through electrophilicity indexes. The structural and electronic properties are explored in terms of adsorption energy through frontier molecular orbital (FMO) and density of state (DOS). It is observed that doping of fullerene C60 with Cr, Fe, and Ni metals significantly enhances the drug delivery rate and provides numerous advantages including controlled drug release at specific target sites which minimize the generic collection in vivo and reduce the side effects. Thusly, it is suggested that our designed metal-doped complexes might be efficient candidates as drug delivery materials for COVID-19 infection.

Graphic abstract

Keywords: Density functional theory; Doping; COVID-19; Fullerene; Metal-complexes; Drug delivery

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-021-01815-4

Chemical Papers 75 (12) 6487–6497 (2021)