In Silico Molecular Docking Analysis, Cytotoxicity, and Antibacterial Activities of Constituents of Fruits of Cucumis dipsaceus .
Teshale AssefaHailemichael TessoVenkatesha Perumal RamachandranLeta GutaTaye B DemissieJapheth O OmbitoRajalakshmanan EswaramoorthyYadessa MelakuPublished in: ACS omega (2023)
Cucumis dipsaceus (Cucurbitaceae) is a plant traditionally used against diarrhea, teeth-ach, wounds, stomach ache, meningitis, and cancer. The extracts of C. dipsaceus after silica gel column chromatography gave nine compounds identified using spectroscopic methods such as hexacosane ( 1 ), octadecane ( 2 ), 17-(-5-ethyl-2,6-dihydroxy-6-methylhept-3-en-2-yl)-9-(hydroxymethyl)-13-methylcyclopenta[α]phenanthren-3-ol ( 3 ), erythrodiol ( 4 ), (9,12)-propyl icosa-9,12-dienoate ( 5 ), α-spinasterol ( 6 ), 16-dehydroxycucurbitacin ( 7 ), cucurbitacin D ( 8 ), and 23,24-dihydroisocucurbitacin D ( 9 ). Compounds 3 and 4 are new to the genus Cucumis . α-Spinasterol showed better inhibition zone diameter = 13.67 ± 0.57, 15.00 ± 0.10, and 13.33 ± 0.57 mm against Escherichia coli , Pseudomonas aeruginosa, and Streptococcus pyogenes compared with the other tested samples. α-Spinasterol (-8.0 kcal/mol) and 3 (-7.6 kcal/mol) displayed high binding affinity against DNA Gyrase compared to ciprofloxacin (-7.3 kcal/mol). α-Spinasterol and 16-dehydroxycucurbitacin showed better binding affinity against protein kinase. The cytotoxicity results revealed that the EtOAc extract showed the highest potency with IC 50 = 16.05 μg/mL. 16-Dehydroxycucurbitacin showed a higher binding affinity (-7.7 kcal/mol) against human topoisomerase IIβ than etoposide. The cytotoxicity and antibacterial activities and in silico molecular docking analysis displayed by the constituents corroborate the traditional use of the plant against bacteria and cancer.
Keyphrases
- molecular docking
- pseudomonas aeruginosa
- molecular dynamics simulations
- escherichia coli
- papillary thyroid
- biofilm formation
- endothelial cells
- essential oil
- protein kinase
- squamous cell
- oxidative stress
- liquid chromatography
- binding protein
- wound healing
- dna binding
- induced pluripotent stem cells
- staphylococcus aureus
- silver nanoparticles
- candida albicans
- single cell
- single molecule
- high resolution
- ms ms
- acinetobacter baumannii
- high performance liquid chromatography
- solid phase extraction
- multidrug resistant