Identification of SARS-CoV-2 RNA-dependent RNA polymerase inhibitors from the major phytochemicals of Nigella sativa: An in silico approach

Mir, Shabir Ahmad; Firoz, Ahmad; Alaidarous, Mohammed; Alshehri, Bader; Dukhyil, Abdul Aziz Bin; Banawas, Saeed; Alsagaby, Suliman A.; Alturaiki, Wael; Bhat, Gulzar Ahmad; Kashoo, Faizan Zaffar; Abdel-Hadi, Ahmad M

doi:10.1016/j.sjbs.2021.09.002

Cited by 22 publications

(12 citation statements)

References 58 publications

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“…The initial siRNA structure (sequence: UGC-GCU-ACG-AUC-GACGAU-G) was obtained using the nucleic acid builder (NAB) included in AMBER18 [24], with RNA.OL3 forcefield [25,26]. PEI starting structure was built using Discovery Studio Visualizer [27], with protonation state assigned based on recent NMR studies [28] for neutral pH and assigned uniformly.…”

Section: Molecular Dynamics Calculationsmentioning

confidence: 99%

The importance of molecular structure and functionalization of oxo-graphene sheets for gene silencing

Reina

Gabellini

Maranska

et al. 2022

Carbon

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Section: Molecular Dynamics Calculationsmentioning

confidence: 99%

The importance of molecular structure and functionalization of oxo-graphene sheets for gene silencing

Reina

Gabellini

Maranska

et al. 2022

Carbon

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“…Black cumin increases the amount of breast milk due to the combination of lipid elements and the structure of hormones (Mehlsen et al, 2022). Furthermore, the content of polyphenols in black cumin, which is also discovered in katuk leaves, plays a significant role in increasing prolactin levels (Mir et al, 2022). Black cumin administration was examined in mice, with increases in milk production by 31.1% and 37.6% compared to the control group that was not provided with black cumin (Walsh et al, 2019).…”

Section: Resultsmentioning

confidence: 99%

The Effect of Black Cumin (Nigella Sativa) on Breastfeeding Mothers

Zakaria

Astuti

2022

j. info kesehat.

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Breast milk is the best nutrient to reduce the pain in nursing mothers and death in infants. However, for nursing mothers, too little milk volume is the cause of problems occurring during the breastfeeding process. Thus, mothers who breastfeed should consume foods that can increase the breast milk volume. One food frequently consumed by mothers to increase breast milk is honey. In fact, natural honey is challenging to discover, and the price is also high which makes it as an obstacle. A more economical alternative is required, one of which is black cumin. It is easy to obtain and the price is also affordable. Black cumin also contains galactagogue to increase prolactin that influences breast milk production. The objective of this study is to identify the effect of black cumin on the volume of breast milk. The study was a randomized controlled trial involving 60 breastfeeding mothers divided into intervention groups and control groups. The intervention group was provided 15 grams of black cumin brewed with 1000C boiling water as much as 200 ml, and the control group was assigned 15 grams of pure honey brewed boiling 1000C as much as 200 ml. Intervention and control were administered on the second day to the day of completion after giving birth. They were measuring instruments which accustomed to measure breast milk pumps. Bivariate analysis employing the Wilcoxon and Mann Whitney tests presented a significant difference between the volume of breast milk (p = 0.001) of the control and intervention groups. This study recommends the application of black cumin as a strategy to increase the volume of breast milk in nursing mothers.

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“…In addition, these enzymes represent some emerging drug-targets against which no confirmed drug is presently available [15][16][17]. Although several in silico studies have reported the possible inhibitory potential of various N. sativa phytochemicals against SARS-Cov-2 [26][27][28][29][30][31][32], the anti-mycobacterial potential of N. sativa constituents has been reported in a few studies only [12][13][14]. In this preliminary study, the nine prominent phytochemical compounds of N. sativa were selected and their inhibitory potential against the three selected mycobacterial enzymes was investigated through in silico molecular docking.…”

Section: Discussionmentioning

confidence: 99%

Investigation of the Anti-TB Potential of Selected Phytochemicals of Nigella Sativa using Molecular Docking Approach

Mir

2021

JPRI

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Background: Tuberculosis (TB) is one of the foremost causes of human mortality across the world. In general, it is a curable disease and several drugs are available in market for its treatment, however, because of the drug resistance to the currently available anti-TB drugs, the development and/or discovery of new drugs with better efficacy against TB cannot be overlooked. In the present study, we performed virtual screening of the major phytochemicals of the plant Nigella sativa for investigating their potential to inhibit some novel drug targets of Mycobacterium tuberculosis, which included- pantothenate kinase, type 1 (MtPanK), β-ketoacyl ACP synthase I (MtKasA), and decaprenylphosphoryl-β-D-ribose 2′-epimerase 1 (MtDprE1). Methods: The screening of the phytochemicals was investigated through a molecular docking approach using Auto dock vina and the molecular interactions in the protein-ligand complexes were visualized and analysed through PyMol and BioVia Discovery Studio Visualizer. Results: Our in silico observations reveal that, out of the nine selected phytochemicals screened, five compounds, namely α-hederin, dithymoquinone, nigellidine, thymoquinone and thymol binded to one or more of the selected target enzymes with significant docking scores. α-hederin binded to MtDprE1 and MtKasA with a docking score of −8.5kcal/mol and −7.9kcal/mol, respectively, dithymoquinone binded to MtKasA, MtDprE1 and MtPanK with a docking score of −6.5kcal/mol, −8.2kcal/mol and −9.2kcal/mol, respectively and nigellidine binded to MtDprE1 and MtPanK with a docking score of −8.1kcal/mol and −8.2kcal/mol, respectively. Further, thymol as well as thymoquinone were observed to bind MtKasA with a docking score of −6.6kcal/mol. Conclusions: The results of our study indicate that the five phytochemicals of N. sativa, including α-hederin, dithymoquinone, nigellidine, thymoquinone and thymol, are worth studying further for their anti-TB activity, however, additional biological studies are warranted to validate these findings.

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Identification of SARS-CoV-2 RNA-dependent RNA polymerase inhibitors from the major phytochemicals of Nigella sativa: An in silico approach

Cited by 22 publications

References 58 publications

The importance of molecular structure and functionalization of oxo-graphene sheets for gene silencing

The importance of molecular structure and functionalization of oxo-graphene sheets for gene silencing

The Effect of Black Cumin (Nigella Sativa) on Breastfeeding Mothers

Investigation of the Anti-TB Potential of Selected Phytochemicals of Nigella Sativa using Molecular Docking Approach

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