In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymes

被引：55

作者：

Shaldam, Moataz A. ^{[1
]}

Yahya, Galal ^{[2
,3
]}

Mohamed, Nashwa H. ^{[4
]}

Abdel-Daim, Mohamed M. ^{[5
,6
]}

Al Naggar, Yahya ^{[7
,8
]}

机构：

[1] Kafr EL Sheikh Univ, Fac Pharm, Dept Pharmaceut Chem, Kafr Al Sheikh 33516, Egypt

[2] Zagazig Univ, Fac Pharm, Microbiol & Immunol Dept, Al Sharqia 44519, Egypt

[3] Tech Univ Kaiserslautern, Fac Biol, Dept Mol Genet, Paul Ehrlich Str 24, D-67663 Kaiserslautern, Germany

[4] Hosp Zagazig Univ, Al Sharqia, Egypt

[5] King Saud Univ, Coll Sci, Dept Zool, POB 2455, Riyadh 11451, Saudi Arabia

[6] Suez Canal Univ, Fac Vet Med, Pharmacol Dept, Ismailia 41522, Egypt

[7] Tanta Univ, Fac Sci, Zool Dept, Tanta 31527, Egypt

[8] Martin Luther Univ Halle Wittenberg, Inst Biol, Gen Zool, Hoher Weg 8, D-06120 Halle, Saale, Germany

来源：

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH | 2021年 / 28卷 / 30期

关键词：

COVID-19; Honeybee products; Phenolic compounds; Molecular docking; Drug repurposing; Natural products; INHIBITORS; PHYTOCHEMICALS; DISCOVERY;

D O I：

10.1007/s11356-021-14195-9

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

After the early advent of the Coronavirus Disease 2019 (COVID-19) pandemic, myriads of FDA-approved drugs have been massively repurposed for COVID-19 treatment based on molecular docking against selected protein targets that play fundamental roles in the replication cycle of the novel coronavirus. Honeybee products are well known of their nutritional values and medicinal effects. Bee products contain bioactive compounds in the form of a collection of phenolic acids, flavonoids, and terpenes of natural origin that display wide spectrum antiviral effects. We revealed by molecular docking the profound binding affinity of 14 selected phenolics and terpenes present in honey and propolis (bees glue) against the main protease (M-pro) and RNA-dependent RNA polymerase (RdRp) enzymes of the novel SARS-CoV-2 virus (the causative agent of COVID-19) using AutoDock Vina software. Of these compounds, p-coumaric acid, ellagic acid, kaempferol, and quercetin have the strongest interaction with the SARS-CoV-2 target enzymes, and it may be considered an effective COVID-19 inhibitor.

引用

页码：40507 / 40514

页数：8