Antiulcer potential and molecular docking of flavonoids from Ocimum forskolei Benth., family Lamiaceae

The present study aimed to detect the bioactive metabolites from Ocimum forskolei aerial parts which are responsible for the antiulcer activity of the total ethanol extract (TEE) as well as different fractions (petroleum ether, dichloromethane, ethyl acetate and aqueous). Six flavonoids were isolate...

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Bibliographic Details
Published in:Natural product research 2021-06, Vol.35 (11), p.1933-1937
Main Authors: Zahran, Eman Maher, Abdelmohsen, Usama Ramadan, Hussein, A. Samir, Salem, M. Alaraby, Khalil, Hany Ezzat, Yehia Desoukey, Samar, Fouad, Mostafa Ahmed, Kamel, Mohamed Salah
Format: Article
Language:English
Subjects:
Acetic acid
Amino acids
antiulcer activity
Bioactive compounds
Bioassays
Dichloromethane
Ethanol
Ethyl acetate
Flavonoids
Fractionation
Lamiaceae
Metabolites
Molecular docking
Molecular dynamics
Ocimum
Ocimum forskolei
Petroleum ether
Ulcers
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Summary:The present study aimed to detect the bioactive metabolites from Ocimum forskolei aerial parts which are responsible for the antiulcer activity of the total ethanol extract (TEE) as well as different fractions (petroleum ether, dichloromethane, ethyl acetate and aqueous). Six flavonoids were isolated from the dichloromethane fraction which was the most potent; with an ulcer index value of 2.67 ± 2.18*** and % inhibition of ulcer of 97.7%; following a bioassay-guided fractionation. The isolated flavonoids were subjected to molecular docking analysis in an attempt to explain their significant antiulcer potential, and the results revealed that salvitin followed by sideritiflavone were the main active ones acting against M3 and H-2 receptors, respectively. Moreover, a molecular dynamics simulation illustrated the formation of two persistent H-bonds between salvitin and the two amino acids of the active site (Asn507 and Asp147) formed in 42 and 65% of the frames, respectively.
ISSN:1478-6419
1478-6427
DOI:10.1080/14786419.2019.1645662