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All Studies   Meta Analysis    Recent:   

In silico Screening of Potential Drug Candidate against Chain a of Coronavirus Binding Protein from Major Nigella Bioactive Compounds

Rahman et al., Asian Journal of Advanced Research and Reports, doi:10.9734/ajarr/2024/v18i7697
Jun 2024  
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12th treatment shown to reduce risk in January 2021
 
*, now with p = 0.00016 from 14 studies.
No treatment is 100% effective. Protocols combine treatments. * >10% efficacy, ≥3 studies.
4,400+ studies for 81 treatments. c19early.org
In Silico study of components of nigella sativa, showing nigellamine C, nigeglanine, nigellamine D, nigellicine, nigellidine, and nigellone had higher binding affinity compared to ribavirin, favipiravir, remdesivir, and nirmatrelvir, to the chain A subunit of the COVID-19 spike protein. Nigellamine C had the highest binding affinity and suitable ADME/T properties, and authors suggest it may be a potent candidate for COVID-19 treatment.
20 preclinical studies support the efficacy of nigella sativa for COVID-19:
Rahman et al., 25 Jun 2024, Bangladesh, peer-reviewed, 5 authors, study period January 2020 - March 2023. Contact: bokhtiarbdj@gmail.com, bokhtiar@dskbangladesh.org.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperNigella SativaAll
In silico Screening of Potential Drug Candidate against Chain a of Coronavirus Binding Protein from Major Nigella Bioactive Compounds
Md. Bokhtiar Rahman, Simo, A B M Abdullah, Saba Tabassum, Toukir
Asian Journal of Advanced Research and Reports, doi:10.9734/ajarr/2024/v18i7697
Background: More hazardous varieties of severe acute respiratory syndrome-related coronavirus have created major health hazards around the globe since 2019. There is no hundred percent effective drug has been developed against this virus. Bioactive compounds from plants are used as drugs or the main source of raw material for drugs against various diseases. Aims: To screen the potential drug candidate against coronavirus from major Nigella bioactive compounds. Methods and Materials: In the first step of our computational biology-dependent study, we selected six major Nigella compounds, four major drugs used in COVID-19 treatment, and a binding protein of coronavirus. In the second step, we processed the ligands and peptides and performed a docking to test the binding affinity. In the final step, we selected a compound with the highest binding affinity and performed molecular simulation, ADME/T, bioactivity, and QSAR analysis to characterize this molecule as a drug candidate. Results: Four different antiviral agents that had been used in the treatment of COVID-19 patients showed less binding affinity in molecular docking compared with six bioactive compounds of Nigella. Nigellamine C, Nigeglanine, nigellamine D, nigellicine, nigellidine, and nigellone showed binding affinity of -7.9, -7.5, -7.3, -6.5, -7, and -6.7 kcal/mol, respectively whereas ribavirin, favipiravir, remdesivir, and nirmatrelvir showed -5.1, -4.8, -6.2, and -5.9 kcal/mol, accordingly to chain A of subunit 1 (S1) of the spike protein of coronavirus. Nigellamine C showed the highest binding affinity and suitable ADME/T properties with negligible toxic properties and good druglikeness properties. Conclusion: Nigellamine C may be a potent candidate for inhalation and/or oral drug development based on QSAR analysis and ADME/T analysis among all Nigella compounds.
COMPETING INTERESTS Authors have declared that no competing interests exist.
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