Bioactive Compounds from Medicinal Plants and their Possible Effect as Therapeutic Agents against COVID-19: A Review

Khairan, Khairan; Idroes, Rinaldi; Tallei, Trina Ekawati; Nasim, Muhammad Jawad; Jacob, Claus

doi:10.2174/1573401317999210112201439

Cited by 15 publications

(15 citation statements)

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“…Morphologically, the virus consists of four structural proteins, namely spike (S), envelope (E), membrane (M), and nucleocapsid (N), among which the former three are integral membrane proteins and the latter remains complexed with its RNA genome. In addition, it comprises 9 or 10 accessory proteins [ 5 , 6 , 7 ].…”

Section: Introductionmentioning

confidence: 99%

Interactions of the Receptor Binding Domain of SARS-CoV-2 Variants with hACE2: Insights from Molecular Docking Analysis and Molecular Dynamic Simulation

Çeli̇k

Yadav

Düzgün

et al. 2021

Biology

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Since the beginning of the coronavirus 19 (COVID-19) pandemic in late 2019, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been evolving through the acquisition of genomic mutations, leading to the emergence of multiple variants of concern (VOCs) and variants of interest (VOIs). Currently, four VOCs (Alpha, Beta, Delta, and Gamma) and seven VOIs (Epsilon, Zeta, Eta, Theta, Iota, Kappa, and Lambda) of SARS-CoV-2 have been identified in worldwide circulation. Here, we investigated the interactions of the receptor-binding domain (RBD) of five SARS-CoV-2 variants with the human angiotensin-converting enzyme 2 (hACE2) receptor in host cells, to determine the extent of molecular divergence and the impact of mutation, using protein-protein docking and dynamics simulation approaches. Along with the wild-type (WT) SARS-CoV-2, this study included the Brazilian (BR/lineage P.1/Gamma), Indian (IN/lineage B.1.617/Delta), South African (SA/lineage B.1.351/Beta), United Kingdom (UK/lineage B.1.1.7/Alpha), and United States (US/lineage B.1.429/Epsilon) variants. The protein-protein docking and dynamics simulation studies revealed that these point mutations considerably affected the structural behavior of the spike (S) protein compared to the WT, which also affected the binding of RBD with hACE2 at the respective sites. Additional experimental studies are required to determine whether these effects have an influence on drug–S protein binding and its potential therapeutic effect.

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Section: Introductionmentioning

confidence: 99%

Interactions of the Receptor Binding Domain of SARS-CoV-2 Variants with hACE2: Insights from Molecular Docking Analysis and Molecular Dynamic Simulation

Çeli̇k

Yadav

Düzgün

et al. 2021

Biology

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“…In addition, silver nanoparticles are active against viruses such as the hepatitis B virus [8], Herpes Virus Type 1 [9], HIV (human immunodeficiency virus) [10], and influenza A H1NI virus [11]. AgNPs should provide antiviral activity against SARS-CoV-2 [12].…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Chitosan-Silver Nanoparticle Composite Spheres and Their Antimicrobial Activities

et al. 2021

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Synthesis of silver nanoparticles–chitosan composite particles sphere (AgNPs-chi-spheres) has been completed and its characterization was fulfilled by UV–vis spectroscopy, Fourier transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), and zetasizer nano. UV–vis spectroscopy characterization showed that AgNPs-chi-spheres gave optimum absorption at a wavelength of 410 nm. The XRD spectra showed that the structure of AgNPs-chi-spheres were crystalline and spherical. Characterization by SEM showed that AgNPs-chi-spheres, with the addition of 20% of NaOH, resulted in the lowest average particle sizes of 46.91 nm. EDX analysis also showed that AgNPs-chi-spheres, with the addition of a 20% NaOH concentration, produced particles with regular spheres, a smooth and relatively nonporous structure. The analysis using zetasizer nano showed that the zeta potential value and the polydispersity index value of the AgNPs-chi-sphere tended to increase with an increased NaOH concentration. The results of the microbial activity screening showed that the AgNP-chi-Spheres with highest concentration of NaOH, produced the highest inhibition zone diameters against S. aureus, E. coli, and C. albicans, with inhibition zone diameters of 19.5, 18.56, and 12.25 nm, respectively.

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“…This receptor is a type I membrane protein (single transmembrane) protein found in several organs, including the oral and nasal mucosa, nasopharynx, lung, arteries, heart, kidneys, stomach, and intestines ( Gheblawi et al, 2020 ; Bian & Li, 2021 ). As a result, several researchers have proposed spike protein as one of the targets for anti-SARS-CoV-2 drugs ( Huang et al, 2020 ; Prajapat et al, 2020 ; Tallei et al, 2020 ; Khairan et al, 2021 ).…”

Section: Introductionmentioning

confidence: 99%

An Analysis Based on Molecular Docking and Molecular Dynamics Simulation Study of Bromelain as Anti-SARS-CoV-2 Variants

et al. 2021

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The rapid spread of a novel coronavirus known as SARS-CoV-2 has compelled the entire world to seek ways to weaken this virus, prevent its spread and also eliminate it. However, no drug has been approved to treat COVID-19. Furthermore, the receptor-binding domain (RBD) on this viral spike protein, as well as several other important parts of this virus, have recently undergone mutations, resulting in new virus variants. While no treatment is currently available, a naturally derived molecule with known antiviral properties could be used as a potential treatment. Bromelain is an enzyme found in the fruit and stem of pineapples. This substance has been shown to have a broad antiviral activity. In this article, we analyse the ability of bromelain to counteract various variants of the SARS-CoV-2 by targeting bromelain binding on the side of this viral interaction with human angiotensin-converting enzyme 2 (hACE2) using molecular docking and molecular dynamics simulation approaches. We have succeeded in making three-dimensional configurations of various RBD variants using protein modelling. Bromelain exhibited good binding affinity toward various variants of RBDs and binds right at the binding site between RBDs and hACE2. This result is also presented in the modelling between Bromelain, RBD, and hACE2. The molecular dynamics (MD) simulations study revealed significant stability of the bromelain and RBD proteins separately up to 100 ns with an RMSD value of 2 Å. Furthermore, despite increases in RMSD and changes in Rog values of complexes, which are likely due to some destabilized interactions between bromelain and RBD proteins, two proteins in each complex remained bonded, and the site where the two proteins bind remained unchanged. This finding indicated that bromelain could have an inhibitory effect on different SARS-CoV-2 variants, paving the way for a new SARS-CoV-2 inhibitor drug. However, more in vitro and in vivo research on this potential mechanism of action is required.

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Bioactive Compounds from Medicinal Plants and their Possible Effect as Therapeutic Agents against COVID-19: A Review

Cited by 15 publications

References 0 publications

Interactions of the Receptor Binding Domain of SARS-CoV-2 Variants with hACE2: Insights from Molecular Docking Analysis and Molecular Dynamic Simulation

Interactions of the Receptor Binding Domain of SARS-CoV-2 Variants with hACE2: Insights from Molecular Docking Analysis and Molecular Dynamic Simulation

Synthesis of Chitosan-Silver Nanoparticle Composite Spheres and Their Antimicrobial Activities

An Analysis Based on Molecular Docking and Molecular Dynamics Simulation Study of Bromelain as Anti-SARS-CoV-2 Variants

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