Deciphering underlying mechanism of Sars-CoV-2 infection in humans and revealing the therapeutic potential of bioactive constituents from Nigella sativa to combat COVID19: in-silico study

Abstract

COVID-19, emerged at the end of 2019 have dramatically threatened the health, economy, and social mobility of people around the world and till date no medication is available for its treatment. An amazing herb, Nigella sativa , having antiviral, antihypertensive, anti- diarrhoeal, analgesics, and anti-bacterial properties, needs to be explored for its efficacy against SARS-CoV-2, the causative agent of COVID-19. In-silico studies were carried out to understand the role of its bioactive constituents in COVID-19 treatment and prevention. Firstly, the disease network was prepared by using ACE2 (Angiotensin-II receptor), as it is the entry site for virus. It was used to decipher the mechanism of SARS-COV-2 infection in humans. Second, the target receptors for N. sativa were predicted and protein interaction studies were conducted. Further, docking studies were also performed to analyse it for treatment purpose as well. This study concludes that pathways undertaken by N. sativa bioactive constituents were similar to the pathways followed in SARS-COV-2 pathology, like renin-angiotensin system, kidney functions, regulation of blood circulation, blood vessel diameter , etc . Also, in docking studies, the constituents of N. sativa , α-hederin, Thymohydroquinone and Thymoquinone were observed to be efficiently binding to ACE2. Also, the bioactive phytoconstituents are involved in molecular pathways like HIF1, VEGF, IL-17, AGE-RAGE, chemokine and calcium signaling pathways which can be majorly helpful in combating hypoxia and inflammation caused due to compromised immune system and oxidative stress. Therefore, N. sativa standardized extract having the above phytoconstituents could be useful in COVID-19 and hence opens a new treatment line.

Possible therapeutic effects of Nigella sativa and its thymoquinone on COVID-19

“…The constituents of N. sativa such as, α-hederin, thymohydroquinone, and TQ have efficiently binding to ACE 2 and potential therapeutic effects of these bioactive components to combat COVID-19 in-silico study was suggested (Jakhmola Mani et al. 2020 ). The affinity of TQ on SARS–Cov-2 E protein and inhibitory effects on E protein ion channel were showed in the molecular docking study (Mohideen 2021 ).…”

Fight against Covid-19: Nigella sativa, a Potential Curative

“…In a molecular docking study, it was revealed that dithymoquinone, an active component of Nigella Sativa, possessed strong binding potential at the SARS-CoV-2 interface [13]. In another study, Nigellidine and α-Hederin exhibited the same property by binding onto 6LU7 active site and 2GTB active site respectively [14,15]. SARS-CoV-2 integral proteins such as the spike protein, angiotensin-converting enzyme 2, 3C-like cysteine protease, and papain-like protease are revealed to be good targets for drug developments [16] as α-Hederin, Thymohydroquinone, and Thymoquinone were observed to efficiently bind to ACE2 [15].…”

Black Cumin (Nigella sativa L.): A Comprehensive Review on Phytochemistry, Health Benefits, Molecular Pharmacology, and Safety

“…Several in silico studies have reported pharmacological potentials of black cumin and its various compounds against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), the causal pathogen of recently emerged coronavirus diseases 19 (COVID-19) pandemic [ 271 , 272 , 273 ]. A line of recent reviews also revisited pharmacological potentials of black cumin in the prevention of COVID-19 and the associated complications [ 274 , 275 , 276 , 277 ].…”