Abstract
Herein, the antibacterial, antifungal and antiviral activities of Astragalus spinosus leaves, the largest genus in the family Fabaceae, were evaluated. Forty compounds were identified from the hydroalcoholic plant extract using the LCMS/MS technique. The identified candidates were chemically divided into hydroxycinnamic acid derivatives, flavonoids, and their glycosides. The hydroalcoholic extract showed potent antibacterial activity against Bacillus cereus, Klebsiella pneumoniae, and Pseudomonas aeruginosa with MIC between 5 and 10 mg/mL. Moreover, the extract exhibited a considerable antiviral effect against HSV-2 (IC50 = 57.9 µg/mL). Molecular docking studies were performed to get insights into the different binding poses of the identified candidates toward either the MATE or HSV-1 target receptors. Compounds kaempferol-O-rutinoside and isorhamnetin-O-rutinoside showed superior activity against the MATE receptor, however, isorhamnetin-O-rutinoside and rutin-7-O-hexoside achieved the best binding toward the HSV-1 receptor. The stabilities of the best compounds inside the active pocket were investigated using MD simulation and the MM-GBSA binding energies for the studied complexes were also calculated and compared to the native ligands. Kaempferol-O-rutinoside and isorhamnetin-O-rutinoside showed similar binding energies to the co-crystal ligand of the MATE multidrug efflux pump with MM-GBSA energy of −83.94 and −82.27 kcal/mol, respectively. However, isorhamnetin-O-rutinoside, and rutin-7-O-hexoside showed superiorities over the co-crystal ligands of HSV-1 thymidine kinase by almost 20 and 13 kcal/mol, respectively.
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Claims 12
Claim · model-written summary
Forty compounds were identified in the extract.
- Taxon
- Astragalus spinosus
Astragalus spinosust0 - Outcome
- compounds were identifiede0
- Value
- Forty compoundse0
Organisms pictured · Representative pictures of the matched species, not figures from the paper.
Verbatim
e0“Forty compounds were identified from the hydroalcoholic plant extract”
t0“Astragalus spinosus”
Claim · model-written summary
Identified constituents included hydroxycinnamic acid derivatives, flavonoids and their glycosides.
- Taxon
- Astragalus spinosusAstragalus spinosust0
- Outcome
- hydroxycinnamic acid derivatives, flavonoids, and their glycosidese0
Organisms pictured · Representative pictures of the matched species, not figures from the paper.
Verbatim
e0“The identified candidates were chemically divided into hydroxycinnamic acid derivatives, flavonoids, and their glycosides.”
t0“Astragalus spinosus”
Claim · model-written summary
The extract inhibited Bacillus cereus at MIC between 5 and 10 mg/mL.
- Taxon
- Bacillus cereus
Bacillus cereuse0 - Outcome
- antibacterial activity against Bacillus cereuse0
- Value
- between 5 and 10 mg/mLe0
Organisms pictured · Representative pictures of the matched species, not figures from the paper.
Verbatim
e0“The hydroalcoholic extract showed potent antibacterial activity against Bacillus cereus, Klebsiella pneumoniae, and Pseudomonas aeruginosa with MIC between 5 and 10 mg/mL.”
Claim · model-written summary
The extract inhibited Klebsiella pneumoniae at MIC between 5 and 10 mg/mL.
- Taxon
- Klebsiella pneumoniae
Klebsiella pneumoniaee0 - Outcome
- antibacterial activitye0
- Value
- between 5 and 10 mg/mLe0
Organisms pictured · Representative pictures of the matched species, not figures from the paper.
Verbatim
e0“The hydroalcoholic extract showed potent antibacterial activity against Bacillus cereus, Klebsiella pneumoniae, and Pseudomonas aeruginosa with MIC between 5 and 10 mg/mL.”
Claim · model-written summary
The extract inhibited Pseudomonas aeruginosa at MIC between 5 and 10 mg/mL.
- Taxon
- Pseudomonas aeruginosa
Pseudomonas aeruginosae0 - Outcome
- antibacterial activitye0
- Value
- between 5 and 10 mg/mLe0
Organisms pictured · Representative pictures of the matched species, not figures from the paper.
Verbatim
e0“The hydroalcoholic extract showed potent antibacterial activity against Bacillus cereus, Klebsiella pneumoniae, and Pseudomonas aeruginosa with MIC between 5 and 10 mg/mL.”
Claim · model-written summary
The extract had antiviral activity against HSV-2 with IC50 of 57.9 µg/mL.
Verbatim
e0“the extract exhibited a considerable antiviral effect against HSV-2 (IC50 = 57.9 µg/mL)”
Claim · model-written summary
Kaempferol-O-rutinoside and isorhamnetin-O-rutinoside had superior modeled activity against MATE.
Not reportedTaxon
Verbatim
e0“Compounds kaempferol-O-rutinoside and isorhamnetin-O-rutinoside showed superior activity against the MATE receptor”
Claim · model-written summary
Isorhamnetin-O-rutinoside and rutin-7-O-hexoside had the best modeled binding toward HSV-1.
- Taxon
- HSV-1Human alphaherpesvirus 1e0
- Outcome
- binding toward the HSV-1 receptore0
- Direction
- beste0
Verbatim
e0“isorhamnetin-O-rutinoside and rutin-7-O-hexoside achieved the best binding toward the HSV-1 receptor”
Claim · model-written summary
Kaempferol-O-rutinoside had modeled MM-GBSA energy of −83.94 kcal/mol, similar to the MATE ligand.
Not reportedTaxon
Verbatim
e0“Kaempferol-O-rutinoside and isorhamnetin-O-rutinoside showed similar binding energies to the co-crystal ligand of the MATE multidrug efflux pump with MM-GBSA energy of −83.94 and −82.27 kcal/mol, respectively.”
Claim · model-written summary
Isorhamnetin-O-rutinoside had modeled MM-GBSA energy of −82.27 kcal/mol, similar to the MATE ligand.
Not reportedTaxon
Verbatim
e0“Kaempferol-O-rutinoside and isorhamnetin-O-rutinoside showed similar binding energies to the co-crystal ligand of the MATE multidrug efflux pump with MM-GBSA energy of −83.94 and −82.27 kcal/mol, respectively.”
Claim · model-written summary
Isorhamnetin-O-rutinoside exceeded HSV-1 thymidine kinase ligand binding by almost 20 kcal/mol.
- Taxon
- HSV-1Human alphaherpesvirus 1e0
- Outcome
- superiorities over the co-crystal ligands of HSV-1 thymidine kinasee0
- Direction
- superioritiese0
- Value
- almost 20e0
Verbatim
e0“isorhamnetin-O-rutinoside, and rutin-7-O-hexoside showed superiorities over the co-crystal ligands of HSV-1 thymidine kinase by almost 20 and 13 kcal/mol, respectively.”
Claim · model-written summary
Rutin-7-O-hexoside exceeded HSV-1 thymidine kinase ligand binding by 13 kcal/mol.
- Taxon
- HSV-1Human alphaherpesvirus 1e0
- Outcome
- superiorities over the co-crystal ligands of HSV-1 thymidine kinasee0
- Direction
- superioritiese0
- Value
- 13 kcal/mole0
Verbatim
e0“isorhamnetin-O-rutinoside, and rutin-7-O-hexoside showed superiorities over the co-crystal ligands of HSV-1 thymidine kinase by almost 20 and 13 kcal/mol, respectively.”