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MeSH Disease

HGNC Genes

SARS-CoV-2 proteins

NSP5 (1)

ProteinS (1)

NSP2 (1)


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    Active-site Molecular docking of Nigellidine to nucleocapsid/ Nsp2 HGNC/ Nsp3 HGNC/MPro of COVID-19 MESHD  and to human IL1R HGNC and TNFR1/2 may stop viral-growth/cytokine-flood, and the drug source Nigella sativa (black cumin) seeds show potent antioxidant role in experimental rats.

    Authors: Smarajit Maiti; Amrita Banerjee; Aarifa Nazmeen; Mehak Kanwar; Shilpa Das

    doi:10.21203/rs.3.rs-26464/v1 Date: 2020-05-02 Source: ResearchSquare

    The recent outbreak of SARS CoV-2 has changed the global scenario of human lives and economy. In this pandemic-outbreak the ratio of infected person is much higher than the death encountered. Most of the dead patients were observed with dysfunction/failure of cardiac and renal systems MESHD. Beside this a ‘cytokine storm’ namely TNF-α HGNC/ IL1 HGNC receptors i.e. TNFR1 HGNC/ TNFR2 HGNC/ IL1R HGNC over-functioning was reported in the infected-persons. Here, nigellidine, an indazole-alkaloid and key-component of Nigella Sativa L. ( NS MESHD); black-cumin-seed, has been analyzed for COVID-19 MESHD different protein and TNFα receptors TNFR1 HGNC/ TNFR2 HGNC and IL1R HGNC inhibition through molecular-docking study and biochemical-study of cumin-seed extract exposure to experimental-rat. The NMR, X-ray-crystallographic or Electron-microscopic structures of COVID-19 MESHD Main-protease PROTEIN(6LU7), Spike-glycoprotein PROTEIN(6vsb), NSP2 HGNC NSP2 PROTEIN(QHD43415_2), N-terminus-protenase (QHD43415_3), Nucleocapsid(QHD43423) and Human IL1R HGNC (1itb), TNFR1 HGNC (1ncf), TNFR2 HGNC (3alq) from PDB MESHD were retrieved/analyzed for receptor-ligand interaction in normal condition. Then those structures were docked with nigellidine using Autodock-software and Patchdock-server. Where nigellidine showed highest binding-energy of -7.61 (kcal/mol) and ligand-efficiency value of (-0.35) forming bonds with amino acids THR943/LYS945/MET1556/ALA1557/PRO1558/ILE1559. Highest ACE-value of -356.72 was also observed for nigellidine N-terminal-protease interaction. Nigellidine also showed strong interaction with NSP2 HGNC NSP2 PROTEIN (-6.28) and Mpro PROTEIN/3CLpro_Q (-6.38s). Nigellidine showed affinity to TNFR1 HGNC (-6.81), IL1R HGNC (-6.23) and TNFR2 HGNC (-5.16). In rat experiment 2-groups (vehicle and NS treated) of female Wistar-rats were taken for experiments. The NS treated tissue showed marked decline in ALP MESHD/SGPT/ SGOT/MDA level then the basal-levels. From the Western-blot or activity analysis it was observed that Nigellidine, the sulfuryl-group containing drug showed no impact on Phenol-catalyzing ASTIV or Steroid-catalyzing EST expressions/activities and thus have no influence in sulfation-mediated adverse metabolic-processes. Current-results concluded that Nigellidine has hepato/reno-protective; immunomodulatory/anti-inflammatory and antioxidant activities as well as it inhibits important proteins of COVID-19 MESHD. With steps to further validation/checking nigellidine can be used in COVID-19 MESHD infection.

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MeSH Disease
HGNC Genes
SARS-CoV-2 Proteins


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