E-ISSN 2229-7723 | ISSN 0976-9234
 

Original Article 


Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach

Noora A. Al-Mothafar, Ayyad W. Al-Shahwany.

Abstract
Due to the possible significant risk of COVID 19, various research have been done in recent years to discover and introduce COVID 19
antiviral medicines. Numerous studies have demonstrated that protease inhibitors, which are produced in high quantities in plant derivatives
which can be particularly efficient in preventing virus-induced infection. The designed molecules (thymol derivatives) were effectively
synthesized. Biological properties were used to confirm the purity and characterization of the synthesized substances. Also, acute toxicity
study for the new product (thymol derivative ) was determined . In this report, thymol derivative was analyzed by HPLC techniques to
determine the new Thymol derivatives value, the theoretical and computer aided design studies showed that in docking and molinspiration
score. As a result the Synthesised compound considered very good comparing with Favipiravir the well-known antiviral drug used against
COVID-19. The analyzing data by using molinspiration was gave Thymol derivatives with more potential by Protease Inhibitor Receptors,
and docking studies revealed that the synthesized molecule had a greater ligand binding affinity to the host receptor ACE2. According to
various studies, the LD 50 of thymol taken orally is 640 mg/kg, while The LD50 value of the new thymol derivative was confirmed to be
1000 mg/kg.

Key words: Thymol, thymol derivative, Corona virus, molinspiration and molecular docking


 
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Pubmed Style

Noora A. Al-Mothafar, Ayyad W. Al-Shahwany. Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach . PNR. 2022; 13(1): 14-19. doi:10.47750/pnr.2022.13.01.003


Web Style

Noora A. Al-Mothafar, Ayyad W. Al-Shahwany. Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach . https://www.pnrjournal.com/?mno=28148 [Access: April 20, 2022]. doi:10.47750/pnr.2022.13.01.003


AMA (American Medical Association) Style

Noora A. Al-Mothafar, Ayyad W. Al-Shahwany. Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach . PNR. 2022; 13(1): 14-19. doi:10.47750/pnr.2022.13.01.003



Vancouver/ICMJE Style

Noora A. Al-Mothafar, Ayyad W. Al-Shahwany. Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach . PNR. (2022), [cited April 20, 2022]; 13(1): 14-19. doi:10.47750/pnr.2022.13.01.003



Harvard Style

Noora A. Al-Mothafar, Ayyad W. Al-Shahwany (2022) Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach . PNR, 13 (1), 14-19. doi:10.47750/pnr.2022.13.01.003



Turabian Style

Noora A. Al-Mothafar, Ayyad W. Al-Shahwany. 2022. Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach . Journal of Pharmaceutical Negative Results, 13 (1), 14-19. doi:10.47750/pnr.2022.13.01.003



Chicago Style

Noora A. Al-Mothafar, Ayyad W. Al-Shahwany. "Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach ." Journal of Pharmaceutical Negative Results 13 (2022), 14-19. doi:10.47750/pnr.2022.13.01.003



MLA (The Modern Language Association) Style

Noora A. Al-Mothafar, Ayyad W. Al-Shahwany. "Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach ." Journal of Pharmaceutical Negative Results 13.1 (2022), 14-19. Print. doi:10.47750/pnr.2022.13.01.003



APA (American Psychological Association) Style

Noora A. Al-Mothafar, Ayyad W. Al-Shahwany (2022) Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach . Journal of Pharmaceutical Negative Results, 13 (1), 14-19. doi:10.47750/pnr.2022.13.01.003