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
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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.2022.01DOI record:
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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>",
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