TY - JOUR
T1 - Quinoline and quinazoline alkaloids against Covid-19
T2 - An in silico multitarget approach
AU - Ismail, Esraa M.O.A.
AU - Shantier, Shaza W.
AU - Mohammed, Mona S.
AU - Musa, Hassan H.
AU - Osman, Wadah
AU - Mothana, Ramzi A.
N1 - Publisher Copyright:
Copyright © 2021 Esraa M. O. A. Ismail et al. This is an open access article distributed under the Creative Commons Attribution License
PY - 2021
Y1 - 2021
N2 - The recent outbreak of the highly contagious coronavirus disease 2019 (COVID-19) caused by the novel coronavirus SARS-CoV-2 has created a global health crisis with socioeconomic impacts. Although, recently, vaccines have been approved for the prevention of COVID-19, there is still an urgent need for the discovery of more efficacious and safer drugs especially from natural sources. In this study, a number of quinoline and quinazoline alkaloids with antiviral and/or antimalarial activity were virtually screened against three potential targets for the development of drugs against COVID-19. Among seventy-one tested compounds, twenty-three were selected for molecular docking based on their pharmacokinetic and toxicity profiles. The results identified a number of potential inhibitors. Three of them, namely, norquinadoline A, deoxytryptoquivaline, and deoxynortryptoquivaline, showed strong binding to the three targets, SARS-CoV-2 main protease, spike glycoprotein, and human angiotensin-converting enzyme 2. These alkaloids therefore have promise for being further investigated as possible multitarget drugs against COVID-19.
AB - The recent outbreak of the highly contagious coronavirus disease 2019 (COVID-19) caused by the novel coronavirus SARS-CoV-2 has created a global health crisis with socioeconomic impacts. Although, recently, vaccines have been approved for the prevention of COVID-19, there is still an urgent need for the discovery of more efficacious and safer drugs especially from natural sources. In this study, a number of quinoline and quinazoline alkaloids with antiviral and/or antimalarial activity were virtually screened against three potential targets for the development of drugs against COVID-19. Among seventy-one tested compounds, twenty-three were selected for molecular docking based on their pharmacokinetic and toxicity profiles. The results identified a number of potential inhibitors. Three of them, namely, norquinadoline A, deoxytryptoquivaline, and deoxynortryptoquivaline, showed strong binding to the three targets, SARS-CoV-2 main protease, spike glycoprotein, and human angiotensin-converting enzyme 2. These alkaloids therefore have promise for being further investigated as possible multitarget drugs against COVID-19.
UR - http://www.scopus.com/inward/record.url?scp=85104404058&partnerID=8YFLogxK
U2 - 10.1155/2021/3613268
DO - 10.1155/2021/3613268
M3 - Article
AN - SCOPUS:85104404058
SN - 2090-9063
VL - 2021
JO - Journal of Chemistry
JF - Journal of Chemistry
M1 - 3613268
ER -
