Investigation of Major Flavonoids from Artemisia argyi as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations
Abstract
:1. Introduction
2. Materials and Methods
2.1. Density Functional Theory (DFT) Calculations
2.2. Molecular Docking Protocol
2.3. Molecular Dynamics (MD) Simulation
3. Results and Discussions
3.1. DFT Calculations Studies
3.1.1. Frontier Molecular Orbitals
3.1.2. Chemical Reactivity Descriptors
3.1.3. Electrostatic Surface Potential (ESP)
3.2. Molecular Docking Studies
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Flavonoids | 1 | 2 | 3 | 4 | 5 | 6 |
---|---|---|---|---|---|---|
EHOMO | −5.97 | −5.93 | −6.08 | −5.92 | −5.71 | −5.91 |
ELUMO | −1.60 | −1.57 | −1.66 | −1.64 | −1.51 | −1.81 |
ΔE | 4.37 | 4.36 | 4.42 | 4.28 | 4.20 | 4.10 |
χ | 3.79 | 3.75 | 3.87 | 3.78 | 3.61 | 3.86 |
η | 2.19 | 2.18 | 2.21 | 2.14 | 2.10 | 2.05 |
δ | 0.46 | 0.46 | 0.45 | 0.47 | 0.48 | 0.49 |
ω | 3.28 | 3.23 | 3.39 | 3.34 | 3.10 | 3.63 |
I | 7.19 | 7.12 | 7.43 | 7.14 | 7.05 | 7.40 |
A | 0.43 | 0.42 | 0.36 | 0.43 | 0.35 | 0.52 |
Compounds | Structures | Binding Energy (kcal/mol) | Amino Acids Residue of 2019-nCoV Protease |
---|---|---|---|
1 | −142.277 | LEU141, HIS163, GLU166 LEU167, HIS172, GLN189 | |
2 | −144.323 | LEU27, LEU141, CYS145, HIS163, GLU166, LEU167, PRO168, GLN189 | |
3 | −122.010 | LEU141, ASN142, CYS145, HIS163, GLU166, HIS172, GLN189 | |
4 | −151.706 | HIS41, MET49, GLU166, CYC44, TYR54, ASN142, HIS164, GLN189 | |
5 | −155.226 | HIS41, MET49, PRO52, TYR54, PHE140, LEU141, ASN142, SER144, HIS163, HIS164, MET165, GLU166, HIS172, ASP187, ARG188, GLN189, THR190, GLN192 | |
6 | −130.763 | HIS41, SER144, GLY143, CYS145, GLU166 |
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Lu, Y.; Zhang, B.; Wang, N.; Li, M.; Xi, N. Investigation of Major Flavonoids from Artemisia argyi as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations. Crystals 2022, 12, 990. https://doi.org/10.3390/cryst12070990
Lu Y, Zhang B, Wang N, Li M, Xi N. Investigation of Major Flavonoids from Artemisia argyi as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations. Crystals. 2022; 12(7):990. https://doi.org/10.3390/cryst12070990
Chicago/Turabian StyleLu, Yang, Bin Zhang, Ning Wang, Mengshan Li, and Ning Xi. 2022. "Investigation of Major Flavonoids from Artemisia argyi as a Potential COVID-19 Drug: Molecular Docking and DFT Calculations" Crystals 12, no. 7: 990. https://doi.org/10.3390/cryst12070990