干旱区生态环境知识资源中心(Arid): Chemical constituents from Limonium tubiflorum and their in silico evaluation as potential antiviral agents against SARS-CoV-2

Arid

DOI	10.1039/d1ra05927k
	Chemical constituents from Limonium tubiflorum and their in silico evaluation as potential antiviral agents against SARS-CoV-2
	Hassan, Ahmed R.; Sanad, Ibrahim M.; Allam, Ahmed E.; Abouelela, Mohamed E.; Sayed, Ahmed M.; Emam, Shalabia S.; El-Kousy, Salah M.; Shimizu, Kuniyoshi
通讯作者	Hassan, AR (corresponding author), Desert Res Ctr, Med & Aromat Plants Dept, Cairo 11753, Egypt. ; Allam, AE (corresponding author), Al Azhar Univ, Fac Pharm, Dept Pharmacognosy, Assiut 71524, Egypt.
来源期刊	RSC ADVANCES
EISSN	2046-2069
出版年	2021
卷号	11 期号:51 页码:32346-32357
英文摘要	Wild plants growing in the Egyptian deserts are facing abiotic stress, which can lead to interesting & safe natural products possessing potential chemical profiles. Consequently, our study was designed to assess the phytochemical composition of the aerial parts of Limonium tubiflorum (family Plumbaginaceae) growing wild in Egypt for the first time. In addition, in silico screening and molecular dynamic simulation of all isolated phytoconstituents were run against the main protease (M-pro) and spike glycoprotein SARS-CoV-2 targets which displayed a crucial role in the replication of this virus. Our findings showed that the phytochemical investigation of 70% ethanol extract of L. tubiflorum aerial parts afforded six known flavonoids; myricetin 3-O-(2 ''-galloyl)-beta-D-galactopyranoside (1), myricetin 3-O-(2 ''-galloyl)-alpha-L-rhamnopyranoside (2), myricetin 3-O-(3 ''-galloyl)-alpha-L-rhamnopyranoside (3), myricetin 3-O-beta-D-galactopyranoside (5), apigenin (6), myricetin (7), along with two known phenolic acid derivatives; gallic acid (4) and ethyl gallate (8). Docking studies revealed that compounds (1) & (2) were the most effective compounds with binding energies of -17.9664 & -18.6652 kcal mol(-1) against main protease and -18.9244 & -18.9272 kcal mol(-1) towards spike glycoprotein receptors, respectively. The molecular dynamics simulation experiment agreed with the docking study and reported stability of compounds (1) and (2) against the selected targets which was proved by low RMSD for the tested components. Moreover, the structure-activity relationship revealed that the presence of the galloyl moiety is necessary for enhancement of the activity. Overall, the galloyl substructure of myricetin 3-O-glycoside derivatives (1 and 2) isolated from L. tubiflorum may be a possible lead for developing COVID-19 drugs. Further, in vitro and in vivo assays are recommended to support our in silico studies.
类型	Article
语种	英语
开放获取类型	gold
收录类别	SCI-E
WOS记录号	WOS:000716073600001
WOS关键词	IDENTIFICATION ; FLAVONOIDS ; BINDING ; CELLS ; SARS ; INHIBITORS ; DYNAMICS ; DOCKING ; COV ; GUI
WOS类目	Chemistry, Multidisciplinary
WOS研究方向	Chemistry
资源类型	期刊论文
条目标识符	http://119.78.100.177/qdio/handle/2XILL650/368101
作者单位	[Hassan, Ahmed R.; Sanad, Ibrahim M.; Emam, Shalabia S.] Desert Res Ctr, Med & Aromat Plants Dept, Cairo 11753, Egypt; [Allam, Ahmed E.; Abouelela, Mohamed E.] Al Azhar Univ, Fac Pharm, Dept Pharmacognosy, Assiut 71524, Egypt; [Sayed, Ahmed M.] Nahda Univ, Fac Pharm, Dept Pharmacognosy, Bani Suwayf 62513, Egypt; [El-Kousy, Salah M.] Menoufia Univ, Chem Dept, Shibin Al Kawm 32861, El Menoufia, Egypt; [Shimizu, Kuniyoshi] Kyushu Univ, Grad Sch Bioresource & Bioenvironm Sci, Dept Agroenvironm Sci, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan
推荐引用方式 GB/T 7714	Hassan, Ahmed R.,Sanad, Ibrahim M.,Allam, Ahmed E.,et al. Chemical constituents from Limonium tubiflorum and their in silico evaluation as potential antiviral agents against SARS-CoV-2[J],2021,11(51):32346-32357.
APA	Hassan, Ahmed R..,Sanad, Ibrahim M..,Allam, Ahmed E..,Abouelela, Mohamed E..,Sayed, Ahmed M..,...&Shimizu, Kuniyoshi.(2021).Chemical constituents from Limonium tubiflorum and their in silico evaluation as potential antiviral agents against SARS-CoV-2.RSC ADVANCES,11(51),32346-32357.
MLA	Hassan, Ahmed R.,et al."Chemical constituents from Limonium tubiflorum and their in silico evaluation as potential antiviral agents against SARS-CoV-2".RSC ADVANCES 11.51(2021):32346-32357.