自然产品和合成化合物的结构变化的时间依赖比较
Yi Liu1, Mingzhu Cai1, Yuxin Zhao1
1State Key Laboratory of Agricultural Microbiology, Agricultural Bioinformatics Key Laboratory of Hubei Province, College of Informatics, Huazhong Agricultural University, Wuhan 430070, China.
International journal of molecular sciences
|November 9, 2024
概括
自然产品 (NP) 在药物发现中影响合成化合物 (SC). 虽然SCs进化了,但它们并没有完全反映随着时间的推移在NP中看到的日益复杂和多样性.
科学领域:
- 药用化学 医学化学
- 化学信息学是一种化学信息学.
- 药物发现 药物发现 药物发现
背景情况:
- 自然产品 (NP) 在药物发现中至关重要,影响合成化合物 (SC) 的开发.
- 没有充分了解NP对SC结构演变的历史影响.
研究的目的:
- 调查NP对SCs结构特征和演变的影响.
- 进行依赖时间的化学信息分析,比较NP和SC.
主要方法:
- 对NP (自然产品词典) 和SC (12个数据库) 的比较化学信息分析.
- 物理化学性质,分子碎片,生物相关性和化学空间的时间序列评估.
主要成果:
- 随着时间的推移,NP的规模,复杂性,疏水性,多样性和独特性都增加了.
- SCs在类似毒品的约束条件下表现出属性转移,具有更大的结构多样性,但生物相关性降低.
- NP的化学空间比SC的化学空间少.
结论:
- 国产产品部分影响了SCs的结构演变.
- SCs还没有完全采用NP的进化轨迹.
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