期刊
MOLECULES
卷 25, 期 16, 页码 -出版社
MDPI
DOI: 10.3390/molecules25163589
关键词
docking; covalent docking; computational studies; anti-microbial peptides; biological evaluations; nicotinoyl-glycyl-glycine-hydrazide
资金
- Deanship of Scientific Research at King Saud University through Vice Deanship of Scientific Research Chairs
Within a series of dipeptide derivatives (5-11), compound4was refluxed withd-glucose,d-xylose, acetylacetone, diethylmalonate, carbon disulfide, ethyl cyanoacetate, and ethyl acetoacetate which yielded5-11, respectively. The candidates5-11were characterized and their biological activities were evaluated where they showed different anti-microbial inhibitory activities based on the type of pathogenic microorganisms. Moreover, to understand modes of binding, molecular docking was used of Nicotinoylglycine derivatives with the active site of the penicillin-binding protein 3 (PBP3) and sterol 14-alpha demethylase's (CYP51), and the results, which were achieved via covalent and non-covalent docking, were harmonized with the biological activity results. Therefore, it was extrapolated that compounds4,7,8,9, and10had good potential to inhibit sterol 14-alpha demethylase and penicillin-binding protein 3; consequently, these compounds are possibly suitable for the development of a novel antibacterial and antifungal therapeutic drug. In addition, in silico properties of absorption, distribution, metabolism, and excretion (ADME) indicated drug likeness with low to very low oral absorption in most compounds, and undefined blood-brain barrier permeability in all compounds. Furthermore, toxicity (TOPKAT) prediction showed probability values for all carcinogenicity models were medium to pretty low for all compounds.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据