首页> 外文OA文献 >Identification of a Selective PDE4B Inhibitor From Bryophyllum pinnatum by Target Fishing Study and In Vitro Evaluation of Quercetin 3-O-α-L-Arabinopyranosyl-(1→2)-O-α-L-Rhamnopyranoside
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Identification of a Selective PDE4B Inhibitor From Bryophyllum pinnatum by Target Fishing Study and In Vitro Evaluation of Quercetin 3-O-α-L-Arabinopyranosyl-(1→2)-O-α-L-Rhamnopyranoside

机译:通过靶向捕捞研究和槲皮素3-O-α-L-阿拉伯吡喃糖基 - (1→2)-O-α-L- rham吡喃糖苷的靶向捕捞研究和体外评估从白痴抑制抑制剂的鉴定

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摘要

Natural products are considered an important source of bioactive compounds especially in biodiversity-rich countries like Brazil. The identification of potential targets is crucial to the development of drugs from natural sources. In this context, in silico methodologies, such as inverse virtual screening (target fishing), are interesting tools as they are a rational and direct method that reduces costs and experimental time. Among the species of Brazilian biomes, Bryophyllum pinnatum (Lam.) Oken, native to Madagascar, is widely used by the population to treat inflammation conditions. It has a remarkable presence of flavonoids, including quercetin 3-O-α-L-arabinopyranosyl-(1→2)-O-α-L-rhamnopyranoside (1), considered one of its major compounds. However, until now there were no studies addressing its putative mechanism of action and explaining its pharmacological action. The enzyme PDE4B, known as an antiinflammatory protein, was indicated as a promising target by target fishing methods. This activity was confirmed by in vitro enzymatic inhibition, and an expressive selectivity of PDE4B over PDE4A was demonstrated. The interactions were investigated through molecular dynamics simulations. The results were pioneering, representing an advance in the investigation of the antiinflammatory action of B. pinnatum and confirm the potential of the flavonoid as a chemical extract marker. Also, the flavonoid was shown to be a promising lead for the design of other selective PDE4B blockers to treat inflammatory diseases.
机译:天然产品被认为是生物活性化合物,特别是在生物多样性丰富的国家,如巴西的一个重要来源。潜在目标识别是对药品从天然来源的发展是至关重要的。在此背景下,在硅片方法,如逆虚拟筛选(目标钓鱼),如它们是降低成本和实验时间合理和直接的方法有趣的工具。在巴西的生物群落的种类,落地生根(林)奥肯,产于马达加斯加岛,广受民众治疗炎症条件下使用。它有类黄酮的一个显着的存在,包括槲皮素3-O-α-L-arabinopyranosyl-(1→2)-O-α-L-吡喃鼠李糖苷(1),认为其主要的化合物之一。然而,到现在为止有没有研究解决其作用机理推测和解释其药理作用。酶PDE4B,已知作为抗炎蛋白质,表示为通过目标捕鱼方法有希望的靶点。这种活性通过体外酶促抑制证实,和PDE4B超过PDE4A一个表达选择性证明。的相互作用是通过分子动力学模拟研究。结果被开拓,较B. pinnatum的抗炎作用的调查提前并确认黄酮类化合物作为化学提取物标记的潜力。此外,类黄酮被证明是对其他选择性PDE4B阻滞剂的设计,以治疗炎性疾病,有希望的引线。

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