[植物名称]果实成分的计算机模拟分子对接分析、细胞毒性及抗菌活性
In Silico Molecular Docking Analysis, Cytotoxicity, and Antibacterial Activities of Constituents of Fruits of .
作者信息
Assefa Teshale, Tesso Hailemichael, Ramachandran Venkatesha Perumal, Guta Leta, Demissie Taye B, Ombito Japheth O, Eswaramoorthy Rajalakshmanan, Melaku Yadessa
机构信息
Department of Applied Chemistry, Adama Science and Technology University, P.O. Box, Adama 1888, Ethiopia.
Department of Applied Biology, Adama Science and Technology University, P.O. Box, Adama 1888, Ethiopia.
出版信息
ACS Omega. 2023 Dec 19;9(1):1945-1955. doi: 10.1021/acsomega.3c08866. eCollection 2024 Jan 9.
(Cucurbitaceae) is a plant traditionally used against diarrhea, teeth-ach, wounds, stomach ache, meningitis, and cancer. The extracts of after silica gel column chromatography gave nine compounds identified using spectroscopic methods such as hexacosane (), octadecane (), 17-(-5-ethyl-2,6-dihydroxy-6-methylhept-3-en-2-yl)-9-(hydroxymethyl)-13-methylcyclopenta[α]phenanthren-3-ol (), erythrodiol (), (9,12)-propyl icosa-9,12-dienoate (), α-spinasterol (), 16-dehydroxycucurbitacin (), cucurbitacin D (), and 23,24-dihydroisocucurbitacin D (). Compounds and are new to the genus . α-Spinasterol showed better inhibition zone diameter = 13.67 ± 0.57, 15.00 ± 0.10, and 13.33 ± 0.57 mm against , and compared with the other tested samples. α-Spinasterol (-8.0 kcal/mol) and (-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 = 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.
(葫芦科)是一种传统上用于治疗腹泻、牙痛、伤口、胃痛、脑膜炎和癌症的植物。硅胶柱色谱法分离得到的提取物经光谱方法鉴定出九种化合物,如二十六烷()、十八烷()、17-(-5-乙基-2,6-二羟基-6-甲基庚-3-烯-2-基)-9-(羟甲基)-13-甲基环戊并[α]菲-3-醇()、羽扇豆醇()、(9,12)-丙基二十碳-9,12-二烯酸酯()、α-菠菜甾醇()、16-去羟基葫芦素()、葫芦素D()和23,24-二氢异葫芦素D()。化合物 和 是该属新发现的化合物。与其他测试样品相比,α-菠菜甾醇对 、 和 的抑菌圈直径表现更好,分别为13.67±0.57、15.00±0.10和13.33±0.57毫米。与环丙沙星(-7.3千卡/摩尔)相比,α-菠菜甾醇(-8.0千卡/摩尔)和 (-7.6千卡/摩尔)对DNA促旋酶显示出高结合亲和力。α-菠菜甾醇和16-去羟基葫芦素对蛋白激酶表现出更好的结合亲和力。细胞毒性结果显示,乙酸乙酯提取物的效力最高,IC = 16.05微克/毫升。16-去羟基葫芦素对人拓扑异构酶IIβ的结合亲和力(-7.7千卡/摩尔)高于依托泊苷。该植物成分所显示的细胞毒性、抗菌活性以及计算机模拟分子对接分析证实了该植物在治疗细菌感染和癌症方面的传统用途。