Quantum mechanical simulation of Chloroquine drug interaction with C60 fullerene for treatment of COVID-19

Novir, Samaneh Bagheri; Aram, Mohammad Reza

doi:10.1016/j.cplett.2020.137869

Cited by 45 publications

(37 citation statements)

References 48 publications

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“…The COVID-19 illness causes high mortality due to severe respiratory syndrome. Up till now, because of enhancement of coronavirus epidemic in entire of world, several clinical research groups are investigating the remedial choices for control of COVID-19 illness [1][2][3][4][5][6].…”

Section: Introductionmentioning

confidence: 99%

“…The clinical and antiviral effectiveness of Remdesivir in COVID-19 illness remains to be recognized [7][8][9][10][11][12]. In order to improve therapeutic efficiency of Remdesivir drug, the use of nano medicine and design of drug delivery vehicles based on nanomaterials, which may increase efficiency of absorption of drugs, is important [6,13].…”

Section: Introductionmentioning

confidence: 99%

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Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes

Novir

Aram

2021

Physica E: Low-dimensional Systems and Nanostructures

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Remdesivir has been recognized as an important medicine in the control of COVID-19 illness. Since carbon nanotubes were considered in the design of novel drug delivery vehicles, the interaction between simple CNT, functionalized CNT by carboxylic group and S-, Al-, and Si-doped CNT and Remdesivir drug were studied using density functional theory (DFT) and time dependent DFT (TDDFT) calculations. The results of this work show that the Si-doped CNT is the best drug delivery system for Remdesivir due to its better electronic, energetic, adsorption and thermodynamic properties.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes

Novir

Aram

2021

Physica E: Low-dimensional Systems and Nanostructures

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“…The experimental investigation on new material is also essential but they are time-consuming and costly and do not give enough information. Therefore, computational work has been employed to understand the nature of interaction and its mechanism (Hazrati and Hadipour 2016a , b ; Novir and Aram 2020 ). Some of the important chemical properties such as binding energy (E b ), energy gap (E g ), electrophilicity indexes (ω), chemical hardness (η), the electronegativity of a system (χ), and maximum electronic charge (ΔN max ), density of states (DOS) and molecular electrostatic potential maps (MEPS) have been calculated in this work.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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Graphic 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. Supplementary Information The online version contains supplementary material available at 10.1007/s11696-021-01815-4.

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“…The presence of several double bonds is responsible for scavenging free radicals [ 20 ] and probably for establishing strong non-covalent interactions between fullerenes and the various residues of the spike protein and the hACE2 receptor. Moreover, it has been showed that the hydroxychloroquine [ 21 ] and adsorption of chloroquine on C60 fullerenes and the doped one with B, Al and Si are thermodynamically stable [ 22 ] and are potential carriers of drugs [ 23 – 25 ].…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, a recent experimental [ 26 ] study showed that the lipid layer present in the virus of COVID-19 can be deactivated by the nanocarbon-coated surfaces, such as fullerenes. Other studies showed anti-cancer effects of fullerene derivatives [ 27 – 29 ]. Herein, our work reports the exploitation of the electronic and structural characteristics of fullerenes and the examination of their interactions with the spike protein and hACE2 receptor.…”

Section: Introductionmentioning

confidence: 99%

In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

et al. 2021

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COVID-19 pandemic started more than a year ago and has infected more than 115 million of people from ~210 countries and >2.5 million of deaths worldwide being reported without any commercial and effective treatment or vaccine being yet released. However, recent studies on nanomaterials such as fullerenes, carbon nanotubes and graphene showed that they possess anti-inflammatory, antiviral, anti-oxidant and anti-HIV properties. Herein, the interactions which established between the fullerenes C m ( m = 48, 60, 70, 80, 84 and 86) and the spike protein (SP) of SARS-CoV-2 and the human ACE2 receptor have been investigated based on the density functional theory (DFT) method with the CAM-B3LYP functional and the 6-31G* basis. The results of this study show that C48 exhibited as potential inhibitor of SARS-CoV-2. Because of the presence of heteroatoms on the surface of fullerenes which systematically reduce energy gaps, which in turn increase their reactivities. The oxygen adsorbed by fullerenes increases the number of non-covalent contacts and involves a large number of hydrogen bonds, while decreasing the binding energies. Thus, the hACE2-SP-4O 2 @C60 complex is strongly recommended for inhibiting SARS-CoV-2 in the final phase of contamination. Graphic abstract Stabilizing interactions between fullerenes and the spike protein of SARS-CoV-2.

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Quantum mechanical simulation of Chloroquine drug interaction with C60 fullerene for treatment of COVID-19

Abstract: Graphical abstract

Cited by 45 publications

References 48 publications

Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes

Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes

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

In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

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