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. 2024 May 7;13(2):38.
doi: 10.3390/antib13020038.

Structural and Functional Characterization of Medicinal Plants as Selective Antibodies towards Therapy of COVID-19 Symptoms

Fatemeh Mollaamin  1
Affiliations

Structural and Functional Characterization of Medicinal Plants as Selective Antibodies towards Therapy of COVID-19 Symptoms

Fatemeh Mollaamin. Antibodies (Basel). .

Abstract

Considering the COVID-19 pandemic, this research aims to investigate some herbs as probable therapies for this disease. Achillea millefolium (Yarrow), Alkanet, Rumex patientia (Patience dock), Dill, Tarragon, and sweet fennel, including some principal chemical compounds of achillin, alkannin, cuminaldehyde, dillapiole, estragole, and fenchone have been selected. The possible roles of these medicinal plants in COVID-19 treatment have been investigated through quantum sensing methods. The formation of hydrogen bonding between the principal substances selected in anti-COVID natural drugs and Tyr-Met-His (the database amino acids fragment), as the active area of the COVID protein, has been evaluated. The physical and chemical attributes of nuclear magnetic resonance, vibrational frequency, the highest occupied molecular orbital energy and the lowest unoccupied molecular orbital energy, partial charges, and spin density have been investigated using the DFT/TD-DFT method and 6-311+G (2d,p) basis set by the Gaussian 16 revision C.01 program toward the industry of drug design. This research has exhibited that there is relative agreement among the results that these medicinal plants could be efficient against COVID-19 symptoms.

Keywords: COVID-19 treatment; DFT; achillin; alkannin; cuminaldehyde; dillapiole; estragole; fenchone; medicinal plant; natural medication.

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Conflict of interest statement

The authors declare no conflicts of interest.

Figures

Figure 1
Figure 1
“NMR” spectroscopy for (a) achillin, (b) alkannin, (c) cuminaldehyde, (d) dillapiole, (e) estragole and (f) fenchone bound to “TMH” COVID-19 active area through the drug design approach.
Figure 1
Figure 1
“NMR” spectroscopy for (a) achillin, (b) alkannin, (c) cuminaldehyde, (d) dillapiole, (e) estragole and (f) fenchone bound to “TMH” COVID-19 active area through the drug design approach.
Figure 1
Figure 1
“NMR” spectroscopy for (a) achillin, (b) alkannin, (c) cuminaldehyde, (d) dillapiole, (e) estragole and (f) fenchone bound to “TMH” COVID-19 active area through the drug design approach.
Figure 2
Figure 2
The graphs of “IR” spectra for (a) achillin, (b) alkannin, (c) cuminaldehyde, (d) dillapiole, (e) estragole, and (f) fenchone bound to “TMH” through the drug design approach achieved by m062x/cc-pvdz pseudo = CEP level of theory.
Figure 2
Figure 2
The graphs of “IR” spectra for (a) achillin, (b) alkannin, (c) cuminaldehyde, (d) dillapiole, (e) estragole, and (f) fenchone bound to “TMH” through the drug design approach achieved by m062x/cc-pvdz pseudo = CEP level of theory.
Figure 2
Figure 2
The graphs of “IR” spectra for (a) achillin, (b) alkannin, (c) cuminaldehyde, (d) dillapiole, (e) estragole, and (f) fenchone bound to “TMH” through the drug design approach achieved by m062x/cc-pvdz pseudo = CEP level of theory.
Figure 3
Figure 3
The curves of “IR” spectra for medicinal plants of achillin, cuminaldehyde, dillapiole, and estragole anti-COVID-19 drugs in normal mode = 59.
Figure 4
Figure 4
The changes in ∆HR among achillin, alkannin, cuminaldehyde, dillapiole, and estragole bound to COVID-19 active site protein.
Figure 5
Figure 5
Comparing “Q” versus indicated “O” atoms in the attachment of active areas of achillin, alkannin, cuminaldehyde, dillapiole, and estragole with Tyr160-Met161-His162 agent.
Figure 6
Figure 6
The band energy gap (eV) for achillin, alkannin, cuminaldehyde, dillapiole, estragole, and fenchone.
Figure 7
Figure 7
UV–visible spectra of (a) achillin, (b) alkannin, (c) cuminaldehyde, (d) dillapiole, (e) estragole and (f) fenchone.
Figure 7
Figure 7
UV–visible spectra of (a) achillin, (b) alkannin, (c) cuminaldehyde, (d) dillapiole, (e) estragole and (f) fenchone.
Figure 7
Figure 7
UV–visible spectra of (a) achillin, (b) alkannin, (c) cuminaldehyde, (d) dillapiole, (e) estragole and (f) fenchone.
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References

    1. Alomair L., Mustafa S., Jafri M.S., Alharbi W., Aljouie A., Almsned F., Alawad M., Bokhari Y.A., Rashid M. Molecular Dynamics Simulations to Decipher the Role of Phosphorylation of SARS-CoV-2 Nonstructural Proteins (nsps) in Viral Replication. Viruses. 2022;14:2436. doi: 10.3390/v14112436. - DOI - PMC - PubMed
    1. Plavec Z., Domanska A., Liu X., Laine P., Paulin L., Varjosalo M., Auvinen P., Wolf S.G., Anastasina M., Butcher S.J. SARS-CoV-2 Production, Purification Methods and UV Inactivation for Proteomics and Structural Studies. Viruses. 2022;14:1989. doi: 10.3390/v14091989. - DOI - PMC - PubMed
    1. Monajjemi M., Shahriari S., Mollaamin F. Evaluation of Coronavirus Families & COVID-19 Proteins: Molecular Modeling Study. Biointerface Res. Appl. Chem. 2020;10:6039–6057. doi: 10.33263/BRIAC105.60396057. - DOI
    1. Yarovaya O.I., Shcherbakov D.N., Borisevich S.S., Sokolova A.S., Gureev M.A., Khamitov E.M., Rudometova N.B., Zybkina A.V., Mordvinova E.D., Zaykovskaya A.V., et al. Borneol Ester Derivatives as Entry Inhibitors of a Wide Spectrum of SARS-CoV-2 Viruses. Viruses. 2022;14:1295. doi: 10.3390/v14061295. - DOI - PMC - PubMed
    1. Shahriari S., Monajjemi M., Mollaamin F. Determination of proteins specification with SARS-COVID-19 based ligand designing. J. Chil. Chem. Soc. 2022;67:5468–5476. doi: 10.4067/S0717-97072022000205468. - DOI

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