New oxomethacrylate and acetamide: synthesis, characterization, and their computational approaches: molecular docking, molecular dynamics, and ADME analyses

被引：2
作者：
Coban, Verda [1 ]
Cankaya, Nevin [2 ]
Azarkan, Serap Yalcin [3 ]
机构：
[1] Usak Univ, Grad Educ Inst, Usak, Turkiye
[2] Usak Univ, Vocat Sch Hlth Serv, Usak, Turkiye
[3] Kirsehir Ahi Evran Univ, Fac Med, Dept Med Pharmacol, Kirsehir, Turkiye
来源：
DRUG AND CHEMICAL TOXICOLOGY | 2024年 / 47卷 / 06期
关键词：
Synthesis; characterization; molecular docking; ADME; drug-likeness; DRUG DISCOVERY; RESISTANCE; EXPRESSION; ACCURACY; CANCER;
D O I：
10.1080/01480545.2024.2349651
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The compounds 2-chloro-N-(3-methoxyphenyl)acetamide (m-acetamide) and 2-(3-methoxyphenylamino)-2-oxoethyl methacrylate (3MPAEMA) were synthesized in this study for the first time in the literature. FTIR, 1H, and 13C NMR spectroscopic techniques were used to characterize it. Subsequently, computational techniques were used to assess various ADME factors, such as drug-likeness properties, bioavailability score, and adherence to Lipinski's rule. Finally, molecular docking experiments were conducted with the human topoisomerase alpha 2 (TOP2A) protein to verify and validate the reliability and stability of the docking procedure. The results of the docking scores, which quantify binding affinity, indicated that these derivatives exhibited a stronger affinity for TOP2A.
引用
收藏
页码：1175 / 1184
页数：10
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