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Molecular Docking to Discover Potential Bio-Extract Substitutes for Hydroxychloroquine against COVID-19 and Malaria

Zafar Nayak Snehasis, S., International Journal of Science and Research (IJSR), doi:10.21275/SR24323192940
Mar 2024  
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11th 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.
4,300+ studies for 77 treatments.
In Silico study showing that the phytochemicals longifolene and thymohydroquinone from nigella sativa may be suitable alternatives to hydroxychloroquine for treating COVID-19. Authors found that these compounds share binding sites with hydroxychloroquine on the SARS-CoV-2 main protease (Mpro), which is essential for viral replication. Docking studies revealed conventional hydrogen bonds and alkyl/pi-alkyl interactions between the phytochemicals and key residues on Mpro, suggesting potential for stable binding.
19 preclinical studies support the efficacy of nigella sativa for COVID-19:
Zafar Nayak Snehasis et al., 5 Mar 2024, peer-reviewed, 1 author.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperNigella SativaAll
Molecular Docking to Discover Potential Bio-Extract Substitutes for Hydroxychloroquine against COVID-19 and Malaria
Sayed Zafar, Nayak Snehasis
International Journal of Science and Research (IJSR), doi:10.21275/sr24323192940
The goal of the current study is to find an alternative to hydroxychloroquine that is an antimalarial and has in vitro activity against SARS-CoV-2. The crystal structure of the COVID-19 main protease in complex with an inhibitor N3 (6LU7) was used for molecular docking analysis with hydroxychloroquine and phytochemicals with medicinal properties. The novel corona virus (2019-nCoV), family Coronaviridae, genus Beta coronavirus, is thought to be one of the most dangerous pathogenic RNA viruses that causes severe acute respiratory syndrome and is thought to be a threat to humanity. Our research has led to the discovery of two useful phytochemicals that can be obtained from the annual flowering plant Nigella sativa, which is native to the Indian Subcontinent and West Asia. These phytochemicals, longifolene and thymohydroquinone, are suitable alternatives to hydroxychloroquine in the treatment of malaria and COVID-19.
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Srinivasan, Cumin (Cuminum cyminum) and black cumin (Nigella sativa) seeds: traditional uses, chemical constituents, and nutraceutical effects, Food Quality and Safety, doi:10.1093/fqsafe/fyx031
Wang, Cao, Zhang, Yang, Liu et al., Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro, Cell Res
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Who Director, General's opening remarks at the media briefing on COVID-19-11
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