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Vitamin D is a potential inhibitor of COVID-19: In silico molecular docking to the binding site of SARS-CoV-2 endoribonuclease Nsp15

Shalayel MH, Al-Mazaideh GM, Aladaileh SH, Al-Swailmi FK, Al-Thiabat MG

Pak J Pharm Sci, 2020 Sep;33(5):2179-2186.
PMID: 33824127

Novel coronavirus disease (COVID-19) has become a pandemic threat to public health. Vaccines and targeted therapeutics to prevent infections and stop virus proliferation are currently lacking. Endoribonuclease Nsp15 plays a vital role in the life cycle, including replication and transcription as well as virulence of the virus. Here, we investigated Vitamin D for its in silico potential inhibition of the binding sites of SARS-CoV-2 endoribonuclease Nsp15. In this study, we selected Remdesivir, Chloroquine, Hydroxychloroquine and Vitamin D to study the potential binding affinity with the putative binding sites of endoribonuclease Nsp15 of COVID-19. The docking study was applied to rationalize the possible interactions of the target compounds with the active site of endoribonuclease Nsp 15. Among the results, Vitamin D was found to have the highest potency with strongest interaction in terms of LBE, lowest RMSD, and lowest inhibition intensity Ki than the other standard compounds. The investigation results of endoribonuclease Nsp15 on the PrankWeb server showed that there are three prospective binding sites with the ligands. The singularity of Vitamin D interaction with the three pockets, particularly in the second pocket, may write down Vitamin D as a potential inhibitor of COVID-19 Nsp15 endoribonuclease binding sites and favour addition of Vitamin D in the treatment plan for COVID-19 alone or in combination with the other used drugs in this purpose, which deserves exploration in further in vitro and in vivo studies.
Fulltext Phytochemical composition and bioactivities of Crataegus aronia as antioxidant, antibacterial and antioxidative stress in red blood cells - Is it a window of hope for children with glucose-6-phosphate dehydrogenase deficiency

Al-Mazaideh GM, Al-Mustafa AH, Alnasser SMA, Nassir-Allah I, Tarawneh KA, Al-Rimawi F, et al.

Heliyon, 2022 Nov;8(11):e11516.
PMID: 36468128 DOI: 10.1016/j.heliyon.2022.e11516

BACKGROUND: Crataegus aronia (C. aronia) extracts have been used medicinally since ancient times and are often utilized in traditional Arab medicine. An extensive study has revealed that Crataegus species have antioxidant, antibacterial, anti-inflammatory, and hypotensive properties.
OBJECTIVES: This work was performed to explore the phytochemical contents of C. aronia extract, as well as its antioxidant and antibacterial properties, and to assess the lipid peroxidation level as an oxidative stress biomarker in erythrocytes.
METHODS: Chemical constituents in the methanolic extract of C. aronia were identified by gas chromatography-mass spectrometry and their relative concentrations were determined. The antioxidant activity of C. aronia extract was determined using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing antioxidant power (FRAP) assays. The effect of C. aronia on the concentration of malondialdehyde (MDA) in the erythrocyte hemolysates was studied. Also, the crude extract was assessed for its antimicrobial activity through agar diffusion and microbroth dilution assays.
KEY FINDINGS: The DPPH IC50 value of the extract showed that the antioxidants activity was equal to (14.3 μg/mL) and according to FRAP assay, the antioxidant activity was in the range of 33.9 μmol-82.86 μmol Fe+2/g dw. The extract exerts a protective effect against oxidative stress in RBCs and shows a 50% inhibition of malonyldialdehyde (MDA) at 39.48 μg/mL extract. Minimum inhibitory concentrations were found in the range of 800-1000 μg/mL of leave extracts. The phytochemical analysis showed that the total phenols, flavonoids, and flavonols content were 494.071 mg GAE/g extract, 155.251 mg RE/g extract, and 103.2049 mg RE/g extract). C. aronia extract contains alkaloids, flavonoids, terpenoids, and steroids. Crude extract of C. aronia was more potent in inhibiting the growth of B. subtilis, S. aureus and M. luteus with MIC and MBC values of 800,800 and 1000 μg/mL, respectively. According to GC-MS, 20 compounds were identified: dihydro-3-methylene-5-methyl-2-furanone (14.71%), hexanoic acid (6.57%), ethyl 3,5-ditert-butyl-4-hydroxybenzoate (6.4%), N, N-dimethylheptadecan-1-amine (4.91%), methyl 2-oxobutanoate (4.14%), glyceraldehyde (3.98%), and 2-methoxy-1-(2-nitroethenyl)-3-phenylmethoxybenzene (3.16%), were the major constituents.
CONCLUSION: This study may open a window of hope for children with Glucose-6-phosphate dehydrogenase disorder by possible utilization of the active ingredients of C. aronia to minimize both oxidative stress and infection which negatively impact the disease sequelae.According to these in vitro experiments, this plant extract has a significant amount of natural antioxidants, which may aid in the protection of various oxidative stresses. As a result, employing the active components of C. aronia to minimize oxidative stress and infection, both of which have a detrimental impact on disease sequelae, may bring hope to children with Glucose-6-phosphate dehydrogenase disorder.

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