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Tytuł:
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Antiulcer potential and molecular docking of flavonoids from Ocimum forskolei Benth., family Lamiaceae .
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Autorzy:
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Zahran EM; Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, Universities Zone, New Minia City, Egypt.
Abdelmohsen UR; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, Egypt.
Hussein AS; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, October University for Modern Sciences and Arts (MSA), Giza, Egypt.
Salem MA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, October University for Modern Sciences and Arts (MSA), Giza, Egypt.
Khalil HE; Department of Pharmaceutical Sciences, College of Clinical Pharmacy, King Faisal University, Al-Ahsa, Saudi Arabia.
Yehia Desoukey S; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, Egypt.
Fouad MA; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, Egypt.
Kamel MS; Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, Universities Zone, New Minia City, Egypt.; Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, Egypt.
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Źródło:
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Natural product research [Nat Prod Res] 2021 Jun; Vol. 35 (11), pp. 1933-1937. Date of Electronic Publication: 2019 Jul 30.
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Typ publikacji:
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Journal Article
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Język:
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English
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Imprint Name(s):
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Original Publication: Milton Park, UK : Taylor & Francis Health Sciences, c2003-
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MeSH Terms:
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Molecular Docking Simulation*
Anti-Ulcer Agents/*therapeutic use
Flavonoids/*chemistry
Flavonoids/*therapeutic use
Ocimum/*chemistry
Acetates/chemistry ; Anti-Ulcer Agents/pharmacology ; Catalytic Domain ; Ethanol/chemistry ; Flavonoids/pharmacology ; Molecular Dynamics Simulation ; Phytochemicals/chemistry ; Phytochemicals/therapeutic use ; Plant Extracts/chemistry ; Solvents ; Toxicity Tests, Acute ; Ulcer/drug therapy ; Ulcer/pathology
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Contributed Indexing:
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Keywords: Lamiaceae; Ocimum forskolei; antiulcer activity; flavonoids; molecular docking; molecular dynamics
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Substance Nomenclature:
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0 (Acetates)
0 (Anti-Ulcer Agents)
0 (Flavonoids)
0 (Phytochemicals)
0 (Plant Extracts)
0 (Solvents)
3K9958V90M (Ethanol)
76845O8NMZ (ethyl acetate)
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Entry Date(s):
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Date Created: 20190731 Date Completed: 20210609 Latest Revision: 20210609
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Update Code:
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20240105
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DOI:
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10.1080/14786419.2019.1645662
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PMID:
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31359776
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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.
