Analgesics
Antiandrogens
Antihistamines
Azvudine
Bromhexine
Budesonide
Colchicine
Conv. Plasma
Curcumin
Famotidine
Favipiravir
Fluvoxamine
Hydroxychlor..
Ivermectin
Lifestyle
Melatonin
Metformin
Minerals
Molnupiravir
Monoclonals
Naso/orophar..
Nigella Sativa
Nitazoxanide
PPIs
Paxlovid
Quercetin
Remdesivir
Thermotherapy
Vitamins
More

Other
Feedback
Home
Top
Abstract
All nigella sativa studies
Meta analysis
 
Feedback
Home
next
study
previous
study
c19early.org COVID-19 treatment researchNigella SativaNigella Sativa (more..)
Melatonin Meta
Metformin Meta
Antihistamines Meta
Azvudine Meta Molnupiravir Meta
Bromhexine Meta
Budesonide Meta
Colchicine Meta Nigella Sativa Meta
Conv. Plasma Meta Nitazoxanide Meta
Curcumin Meta PPIs Meta
Famotidine Meta Paxlovid Meta
Favipiravir Meta Quercetin Meta
Fluvoxamine Meta Remdesivir Meta
Hydroxychlor.. Meta Thermotherapy Meta
Ivermectin Meta

All Studies   Meta Analysis    Recent:   

Identification of Compounds from Nigella Sativa as New Potential Inhibitors of 2019 Novel Coronasvirus (Covid-19): Molecular Docking Study

Bouchentouf et al., ChemRxiv, doi:10.26434/chemrxiv.12055716.v1
Apr 2020  
  Post
  Facebook
Share
  Source   PDF   All Studies   Meta AnalysisMeta
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.
4,800+ studies for 98 treatments. c19early.org
In Silico study of compounds from nigella sativa identifying nigellidine and α-Hederin as potential compounds that inhibit SARS-CoV-2.
21 preclinical studies support the efficacy of nigella sativa for COVID-19:
Bouchentouf et al., 2 Apr 2020, preprint, 2 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperNigella SativaAll
Identification of Compounds from Nigella Sativa as New Potential Inhibitors of 2019 Novel Coronasvirus (Covid-19): Molecular Docking Study
Bouchentouf Salim, Missoum Noureddine
The spread of the global COVID-19 pandemic, the lack of specific treatment and the urgent situation requires use of all resources to remedy this scourge. In the present study, using molecular docking, we identify new probable inhibitors of COVID-19 by molecules from Nigella sativa L, which is highly reputed healing herb in North African societies and both Islamic and Christian traditions. The discovery of the M pro protease structure in COVID-19 provides a great opportunity to identify potential drug candidates for treatment. Focusing on the main proteases in CoVs (3CL pro /M pro ) (PDB ID 6LU7 and 2GTB); docking of compounds from Nigella Sativa and drugs under clinical test was performed using Molecular Operating Environment software (MOE). Nigelledine docked into 6LU7 active site gives energy complex about -6.29734373 Kcal/mol which is close to the energy score given by chloroquine (-6.2930522 Kcal/mol) and better than energy score given by hydroxychloroquine (-5.57386112 Kcal/mol) and favipiravir (-4.23310471 kcal/mol). Docking into 2GTB active site showed that α-Hederin gives energy score about-6.50204802 kcal/mol whcih is better energy score given by chloroquine (-6.20844936 kcal/mol), hydroxychloroquine (-5.51465893 kcal/mol)) and favipiravir (-4.12183571kcal/mol). Nigellidine and α-Hederin appeared to have the best potential to act as COVID-19 treatment. Further, researches are necessary to testify medicinal use of identified and to encourage preventive use of Nigella Sativa against coronavirus infection.
References
Amin, A Study of the Chemical Composition of Black Cumin Oil and Its Effect on Penetration Enhancement from Transdermal Formulations, Natural Product Research, doi:10.1080/14786410902940909
Aqil, Comparative Analysis of Essential Oil Composition of Iranian and Indian Nigella Sativa L. Extracted Using Supercritical Fluid Extraction and Solvent Extraction, Evidence-Based Complementary and Alternative Medicine, doi:10.17582/journal.pjz/2018.50.6.2223.2228
Asadbeigi, Traditional Effects of Medicinal Plants in the Treatment of Respiratory Diseases and Disorders: An Ethnobotanical Study in the Urmia, Asian Pacific Journal of Tropical Medicine, doi:10.1016/S1995-7645(14)60259-5
Chaachouay, Ethnobotanical and Ethnopharmacological Study of Medicinal and Aromatic Plants Used in the Treatment of Respiratory System Disorders in the Moroccan Rif, Ethnobotany Research and Applications
Gautret, Hydroxychloroquine and Azithromycin as a Treatment of COVID-19: Results of an Open-Label Non-Randomized Clinical Trial, doi:10.1016/j.ijantimicag.2020.105949
Hsu, An Evaluation of the Additive Effect of Natural Herbal Medicine on SARS or SARS-Like Infectious Diseases in 2003: A Randomized, Double-Blind, and Controlled Pilot Study, Evidence-Based Complementary and Alternative Medicine, doi:10.1002/minf.202000028
Hui, i 'WHO | World Health Organization
Isaacson, Ploegh, Ubiquitination, Ubiquitin-like Modifiers, and Deubiquitination in Viral Infection, Cell Host & Microbe, doi:10.1016/j.chom.2009.05.012
Karthikeyan, Vyas, Practical Chemoinformatics, doi:10.1007/978-81-322-1780-0
Khaerunnisa, Potential Inhibitor of COVID-19 Main Protease (M pro ) From Several Medicinal Plant Compounds by Molecular Docking Study, MEDICINE & PHARMACOLOGY, doi:10.20944/preprints202003.0226.v1
Khan, Chemical Composition of Nigella Sativa Linn: Part 2 Recent Advances, Inflammopharmacology, doi:10.1007/s10787-016-0262-7
Kokoska, Comparison of Chemical Composition and Antibacterial Activity of Nigella Sativa Seed Essential Oils Obtained by Different Extraction Methods, doi:10.4315/0362-028x-71.12.2475
Li Christopher, Corbeil, Williams, Labute, Variability in Docking Success Rates Due to Dataset Preparation, Journal of Computer-Aided Molecular Design, doi:10.1007/s10822-012-9570-1
Li, Nelfinavir Was Predicted to Be a Potential Inhibitor of 2019-NCov Main Protease by an Integrative Approach Combining Homology Modelling, Molecular Docking and Binding Free Energy Calculation, doi:10.1038/nature02145.xi'RCSBPDB-6LU7:TheCrystalStructureofCOVID-19
Lipinski, Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings, Advanced Drug Delivery Reviews, doi:10.1016/s0169-409x(00)00129-0
Liu, Nelfinavir Was Predicted to Be a Potential Inhibitor of 2019-NCov Main Protease by an Integrative Approach Combining Homology Modelling, Molecular Docking and Binding Free Energy Calculation, doi:10.1016/j.jep.2013.08.056
Mukherjee, Inhibitors of SARS-3CLpro: Virtual Screening, Biological Evaluation, and Molecular Dynamics Simulation Studies, Journal of Chemical Information and Modeling, doi:10.1021/ci1004916
Paraskevis, Full-Genome Evolutionary Analysis of the Novel Corona Virus (2019-NCoV) Rejects the Hypothesis of Emergence as a Result of a Recent Recombination Event, Infection, Genetics and Evolution, doi:10.1016/j.meegid.2020.104212.v'WHO|WorldHealthOrganization
Singh, Emerging Novel Coronavirus (2019-NCoV)-Current Scenario, Evolutionary Perspective Based on Genome Analysis and Recent Developments, Veterinary Quarterly, doi:10.1080/01652176.2020.1727993
Vi, Zhang, In Silico Screening of Chinese Herbal Medicines with the Potential to Directly Inhibit 2019 Novel Coronavirus, Journal of Integrative Medicine, doi:10.1016/j.joim.2020.02.005
Vincent Madelain, Modeling Favipiravir Antiviral Efficacy against Emerging Viruses: From Animal Studies to Clinical Trials, TIP Revista Especializada En Ciencias Químico-Biológicas, doi:10.1002/psp4.12510
Xliii Christopher, Lipinski, García, Delgado, Giménez, Lead-and Drug-like Compounds: The Rule-of-Five Revolution, doi:10.1016/j.ddtec.2004.11.007
Xxvii, Tariq, Nigella Sativa Seeds: Folklore Treatment in Modern Day Medicine, Saudi Journal of Gastroenterology : Official Journal of the Saudi Gastroenterology Association, doi:10.4103/1319-3767.41725
{ 'indexed': {'date-parts': [[2024, 5, 1]], 'date-time': '2024-05-01T14:30:28Z', 'timestamp': 1714573828022}, 'posted': {'date-parts': [[2020, 4, 2]]}, 'group-title': 'Chemistry', 'reference-count': 0, 'publisher': 'American Chemical Society (ACS)', 'license': [ { 'start': { 'date-parts': [[2020, 4, 2]], 'date-time': '2020-04-02T00:00:00Z', 'timestamp': 1585785600000}, 'content-version': 'unspecified', 'delay-in-days': 0, 'URL': 'https://creativecommons.org/licenses/by-nc-nd/4.0/'}], 'content-domain': {'domain': [], 'crossmark-restriction': False}, 'accepted': {'date-parts': [[2020, 4, 2]]}, 'abstract': '<jats:p>The spread of the global COVID-19 pandemic, the lack of specific treatment and the ' 'urgent situation requires use of all resources to remedy this scourge. In the present study, ' 'using molecular docking, we identify new probable inhibitors of COVID-19 by molecules from ' '<jats:italic>Nigella sativa L</jats:italic>, which is highly reputed healing herb in North ' 'African societies and both Islamic and Christian traditions. The discovery of the ' 'M<jats:sup>pro</jats:sup> protease structure in COVID-19 provides a great opportunity to ' 'identify potential drug candidates for treatment. Focusing on the main proteases in CoVs ' '(3CL<jats:sup>pro</jats:sup>/M<jats:sup>pro</jats:sup>) (PDB ID 6LU7 and 2GTB); docking of ' 'compounds from <jats:italic>Nigella Sativa</jats:italic> and drugs under clinical test was ' 'performed using Molecular Operating Environment software (MOE). Nigelledine docked into 6LU7 ' 'active site gives energy complex about -6.29734373 Kcal/mol which is close to the energy ' 'score given by chloroquine (-6.2930522 Kcal/mol) and better than energy score given by ' 'hydroxychloroquine (-5.57386112 Kcal/mol) and favipiravir (-4.23310471 kcal/mol). Docking ' 'into 2GTB active site showed that α- Hederin gives energy score about-6.50204802 kcal/mol ' 'whcih is better energy score given by chloroquine (-6.20844936 kcal/mol), hydroxychloroquine ' '(-5.51465893 kcal/mol)) and favipiravir (-4.12183571kcal/mol). Nigellidine and α- Hederin ' 'appeared to have the best potential to act as COVID-19 treatment. Further, researches are ' 'necessary to testify medicinal use of identified and to encourage preventive use of ' '<jats:italic>Nigella Sativa </jats:italic>against coronavirus infection.</jats:p>', 'DOI': '10.26434/chemrxiv.12055716.v1', 'type': 'posted-content', 'created': {'date-parts': [[2020, 4, 2]], 'date-time': '2020-04-02T08:19:37Z', 'timestamp': 1585815577000}, 'source': 'Crossref', 'is-referenced-by-count': 25, 'title': 'Identification of Compounds from Nigella Sativa as New Potential Inhibitors of 2019 Novel ' 'Coronasvirus (Covid-19): Molecular Docking Study.', 'prefix': '10.26434', 'author': [ { 'ORCID': 'http://orcid.org/0000-0002-2725-9798', 'authenticated-orcid': False, 'given': 'Salim', 'family': 'Bouchentouf', 'sequence': 'first', 'affiliation': [{'name': 'Doctor Tahar Moulay University of Saida'}]}, { 'ORCID': 'http://orcid.org/0000-0002-6957-6708', 'authenticated-orcid': False, 'given': 'Noureddine', 'family': 'Missoum', 'sequence': 'additional', 'affiliation': []}], 'member': '316', 'container-title': [], 'original-title': [], 'link': [ { 'URL': 'https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c7495c469df4070af43bbf/original/identification-of-compounds-from-nigella-sativa-as-new-potential-inhibitors-of-2019-novel-coronasvirus-covid-19-molecular-docking-study.pdf', 'content-type': 'unspecified', 'content-version': 'vor', 'intended-application': 'similarity-checking'}], 'deposited': { 'date-parts': [[2021, 10, 21]], 'date-time': '2021-10-21T19:06:42Z', 'timestamp': 1634843202000}, 'score': 1, 'resource': { 'primary': { 'URL': 'https://chemrxiv.org/engage/chemrxiv/article-details/60c7495c469df4070af43bbf'}}, 'subtitle': [], 'short-title': [], 'issued': {'date-parts': [[2020, 4, 2]]}, 'references-count': 0, 'URL': 'http://dx.doi.org/10.26434/chemrxiv.12055716.v1', 'relation': {}, 'subject': [], 'published': {'date-parts': [[2020, 4, 2]]}, 'subtype': 'preprint'}
Loading..
Please send us corrections, updates, or comments. c19early involves the extraction of 100,000+ datapoints from thousands of papers. Community updates help ensure high accuracy. Treatments and other interventions are complementary. All practical, effective, and safe means should be used based on risk/benefit analysis. No treatment or intervention is 100% available and effective for all current and future variants. We do not provide medical advice. Before taking any medication, consult a qualified physician who can provide personalized advice and details of risks and benefits based on your medical history and situation. FLCCC and WCH provide treatment protocols.
  or use drag and drop   
Submit