A hybrid evaluation of the intestinal absorption performance of compounds from molecular structure

亲脂性 分子动力学 化学 氢键 分子模型 分子 吸收(声学) 计算化学 立体化学 材料科学 有机化学 复合材料
作者
Mengke Sheng,Lina Ma,Zhixun Li,Xinhui Peng,Shuai Cen,Minfang Feng,Yuting Tian,Xingxing Dai,Xinyuan Shi
出处
期刊:Chemical Biology & Drug Design [Wiley]
卷期号:104 (1)
标识
DOI:10.1111/cbdd.14576
摘要

Abstract Intestinal absorption of compounds is significant in drug research and development. To evaluate this efficiently, a method combining mathematical modeling and molecular simulation was proposed, from the perspective of molecular structure. Based on the quantitative structure–property relationship study, the model between molecular structure and their apparent permeability coefficients was successfully constructed and verified, predicting intestinal absorption of drugs and interpreting decisive structural factors, such as AlogP98, Hydrogen bond donor and Ellipsoidal volume. The molecules with strong lipophilicity, less hydrogen bond donors and receptors, and small molecular volume are more easily absorbed. Then, the molecular dynamics simulation and molecular docking were utilized to study the mechanism of differences in intestinal absorption of drugs and investigate the role of molecular structure. Results indicated that molecules with strong lipophilicity and small volume interacted with the membrane at a lower energy and were easier to penetrate the membrane. Likewise, they had weaker interaction with P‐glycoprotein and were easier to escape from it and harder to export from the body. More in, less out, is the main reason these molecules absorb well.
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