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논문 기본 정보
- 자료유형
- 학술저널
- 저자정보
- 발행연도
- 2021.12
- 수록면
- 289 - 303 (15page)
- DOI
- 10.5010/JPB.2021.48.4.289
이용수
초록· 키워드
오류제보하기
Covid-19 is an ongoing pandemic as we speak in 2022. This infectious disease is caused by the SARS-CoV-2 virus, which infects cells by binding to the angiotensin- converting enzyme 2 (ACE2) receptor on the cell surface. Thus, strategies that inhibit the binding of SARS-CoV-2 to the ACE2 receptor can stop this contagion. Hanjeli (Coix lacryma-jobi) essential oil contains many bioactive compounds, including dodecanoic acid; tetradecanoic acid; 7-Amino-8- imino-2-(2-imino-2H-chromen-3-yl); and 1,5,7,10-tetraaza- phen-9-one. These compounds suppress viral replication and may prevent Covid-19. Accordingly, this study assessed whether, these four limonoid compounds can block the ACE2 receptor. To this end, their physicochemical properties were predicted using Lipinski’s “rule of five” on the SwissADME website, and their toxicity was assessed using the online tools ProTox and pkCSM. Additionally, their interactions with the ACE2 receptor were predicted via molecular docking using Autodock Vina. All the four compounds satisfied the “rule of five” and tetradecanoic acid was predicted to have a higher affinity than the comparison compound remdesivir and the original ligand of ACE2. Molecular docking results suggested that the compounds from hanjeli essential oil interact with the active site of the ACE2 receptor similarly as the original ligand and remdesivir. In conclusion, hanjeli essential oil contains compounds predicted hinder the interaction of SARS-CoV-2 with the ACE2 receptor. Accordingly, our data may facilitate the development of a phytomedical strategy against SARS- CoV-2 infection.
목차
등록된 정보가 없습니다.
참고문헌 (39)
참고문헌 신청
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Bimonte S / 2020 / Potential antiviral drugs for SARS-Cov-2 treatment : preclinical findings and ongoing clinical research / In Vivo 34(3 suppl):1597~1602
Borkotoky S / 2020 / A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem) / Journal of Biomolecular Structure and Dynamics :1~11
Chagas CM / 2018 / Drug metabolites and their effects on the development of adverse reactions : Revisiting lipinski’s rule of five / International Journal of Pharmaceutics 549(1-2):133~149
Dahab MA / 2020 / Hordatines as a potential inhibitor of COVID-19 main protease and RNA polymerase: an In-Silico approach / Natural Products and Bioprospecting 10(6):453~462
Bimonte S / 2020 / Potential antiviral drugs for SARS-Cov-2 treatment : preclinical findings and ongoing clinical research / In Vivo 34(3 suppl):1597~1602
Borkotoky S / 2020 / A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem) / Journal of Biomolecular Structure and Dynamics :1~11
Chagas CM / 2018 / Drug metabolites and their effects on the development of adverse reactions : Revisiting lipinski’s rule of five / International Journal of Pharmaceutics 549(1-2):133~149
Dahab MA / 2020 / Hordatines as a potential inhibitor of COVID-19 main protease and RNA polymerase: an In-Silico approach / Natural Products and Bioprospecting 10(6):453~462
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