新型9-苄基-6-(呋喃-2-基)-2-(N,N二甲氨基)- 9h -嘌呤化合物的计算机药物相似性预测

YMER Digital Pub Date : 2022-08-08 DOI:10.37896/ymer21.08/26
Arvinder Pal Singh, Ankush Goyal, Navjot S. Sethi
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引用次数: 0

摘要

在计算机研究中,随着计算机力学的发展,基于其物理化学性质筛选新化合物对于降低合成新药物化合物的成本非常重要。通过网络分析和全程筛选的计算机研究有助于了解和计算药物化合物的生物活性。利用前人合成的新型9-苄基嘌呤衍生物,对其结构和生物利用度雷达、理化性质、亲脂性、溶解度、药代动力学、药物相似性和药物化学性质进行了研究。这些性能是使用Chem draw, open babel[16]和SwissADME免费软件计算的。新型9-苄基-6-(呋喃-2-基)- 2-(N,N二甲氨基)- 9h -嘌呤化合物[17]具有良好的药物相似性,具有口服活性。
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In-silico drug likeness predictions of novel 9-benzyl-6-(furan-2-yl)-2-(N,N dimethylamino)- 9H-purine compound
In silico studies, are increasing now-a-days, as through computer mechanics, screening of novel compounds based upon their physicochemical properties is important to reduce the cost of synthesizing novel medicinal compounds. In silico studies by network analysis and throughout screening helps to know and calculate biological activity of medicinal compounds. Novel 9- benzylpurine derivatives synthesized previously are used to study its structure and bioavailability radar, physicochemical properties, lipophilicity, solubility, pharmacokinetics, drug likeness and medicinal chemistry properties. These properties are calculated by use of Chem draw, open babel[16] and SwissADME software available freely. The novel 9-benzyl-6-(furan-2-yl) -2-(N,N dimethylamino)-9H-purine compound[17] shows good druglikeness properties to make it orally active.
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