Computational Prediction of Nigella sativa Compounds as Potential Drug Agents for Targeting Spike Protein of SARS-CoV-2
Laraib Ali, Rashid Saif, Muhammad Hassan Raza, Muhammad Osama Zafar, Saeeda Zia, Mehwish Shafiq, Tuba Ahmad, Iram Anjum
Pakistan BioMedical Journal, doi:10.54393/pbmj.v6i3.853
COVID-19 pandemic is caused by the novel coronavirus SARS-CoV-2, which is a member of the Coronaviridae family in the Nidovirales order [1]. The virus was rst identi ed in Wuhan, China in late 2019 and has since spread globally, leading to widespread illness and death [2]. Coronaviruses are responsible for a range of diseases, including respiratory, digestive, enteric, and neurological disorders [3]. The highly transmissible nature of the virus has resulted in its spread to 216 countries worldwide [4]. As of the latest reported gures, there have been 759,408,703 con rmed cases of 866,434 deaths
C o n i c t s o f I n t e r e s t The authors declare no con ict of interest.
S o u r c e o f F u n d i n g The authors received no nancial support for the research, authorship and/or publication of this article.
References
Coutard, Valle, De Lamballerie, Canard, Seidah et al., The spike glycoprotein of the new coronavirus 2019-nCoV contains a furin-like cleavage site absent in CoV of the same clade, Antiviral
Cvetković, Nikolić, Nenadić, Öcal, Noji et al., Preparedness and preventive behaviors for a pandemic disaster caused by COVID-19 in Serbia, International Journal of Environmental Research and Public Health,
doi:10.3390/erph17114124E F E R E N C E S Gorbalenya, Baker, Baric, De Groot, Drosten et al., The species Severe acute respiratory syndrome-related coronavirus: classifying 2019-nCoV and naming it SARS-CoV-2, Nature Microbiology,
doi:10.1038/s41564-020-0695-zKamble, Daulatabad, John, John, Synopsis of symptoms of COVID-19 during second wave of the pandemic in India, Hormone Molecular Biology and Clinical Investigation,
doi:10.1515/hmbci-2021-0043Ng, Li, Chua, Chaw, Zhao et al., Evaluation of the effectiveness of surveillance and containment measures for the rst 100 patients with COVID-19 in Singapore-January 2-February 29, Morbidity and Mortality Weekly Report,
doi:10.15585/mmwr.mm6911e1Yin, Li, Ye, Ruan, Liang et al., Molecular docking and dynamic simulation of Olea europaea and Curcuma Longa compounds as potential drug agents for targeting Main-Protease of SARS-nCoV2,
doi:10.1016/j.csbj.2022.01{ 'indexed': {'date-parts': [[2023, 4, 20]], 'date-time': '2023-04-20T05:56:44Z', 'timestamp': 1681970204575},
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'abstract': '<jats:p>SARS-CoV-2 was first identified in Wuhan, China in December 2019 and has rapidly '
'devastated worldwide. The lack of approved therapeutic drugs has intensified the global '
'situation, so researchers are seeking potential treatments using regular drug agents and '
'traditional herbs as well. Objectives: To identify new therapeutic agents from Nigella sativa '
'against spike protein (PDB ID: 7BZ5) of SARS-CoV-2. Methods: The 46 compounds from N. sativa '
'were docked with spike protein using Molecular Operating Environment (MOE) software and '
'compared with commercially available anti-viral drugs e.g., Arbidol, Favipiravir, Remdesivir, '
'Nelfinavir, Chloroquine, Hydroxychloroquine. The Molecular Dynamic Simulation (MDS) analysis '
'was also applied to determine ligand-protein complex stability. Furthermore, the '
'pharmacological properties of compounds were also analyzed using AdmetSAR and SwissADME. '
'Results: Out of its total 46 ligands, 8 compounds i.e., Methyl stearate, Eicosadienoic acid, '
'Oleic acid, Stearic acid, Linoleic acid, Myristoleic acid, Palmitic acid, and Farnesol were '
'selected for further analysis based on their minimum binding energy ranges from -7.45 to '
'-7.07 kcal/mol. The docking scores of N. sativa phytocompounds were similar to drugs taken as '
'control. Moreover, post simulation analysis of Methyl stearate complex predicted the most '
'stable conformer. Conclusions: Further, in-vivo experiments are suggested to validate the '
'medicinal use of Methyl stearate as potential inhibitors against spike protein of '
'SARS-CoV-2.</jats:p>',
'DOI': '10.54393/pbmj.v6i3.853',
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'title': 'Computational Prediction of Nigella sativa Compounds as Potential Drug Agents for Targeting '
'Spike Protein of SARS-CoV-2',
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{'given': 'Muhammad', 'family': 'Osama Zafar', 'sequence': 'additional', 'affiliation': []},
{'given': 'Saeeda', 'family': 'Zia', 'sequence': 'additional', 'affiliation': []},
{'given': 'Mehwish', 'family': 'Shafiq', 'sequence': 'additional', 'affiliation': []},
{'given': 'Tuba', 'family': 'Ahmad', 'sequence': 'additional', 'affiliation': []},
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