Synthesis and Multi-Target Inhibition of <i>Bis</i>-Schiff Bases of Barbituric Acid: in Vitro α-glucosidase, α-amylase Inhibitory Activities With Docking and DFT Studies

doi:10.1002/slct.202401914

IMR OpenIR

	*Synthesis and Multi-Target Inhibition of Bis-Schiff Bases of Barbituric Acid: in Vitro α-glucosidase, α-amylase Inhibitory Activities With Docking and DFT Studies*
	Zahir, Mahnoor 1; Alam, Aftab 2; Jan, Faheem 3,4; Khan, Ajmal 5; Alasmari, Abdullah F.6; Alasmari, Fawaz 6; Khan, Momin 1; Al-Harrasi, Ahmed 5
通讯作者	Jan, Faheem(faheem19b@imr.ac.cn) ; Khan, Momin(mominkhan@awkum.edu.pk) ; Al-Harrasi, Ahmed(aharrasi@unizwa.edu.om)
	2025
发表期刊	CHEMISTRYSELECT
ISSN	2365-6549
卷号	10 期号:1 页码:16
摘要	The current research is based on the synthesis of some novel bis-Schiff bases bearing barbituric acid moiety followed by characterization through modern spectroscopic techniques and their in vitro inhibitory effects against the enzymes alpha-glucosidase and alpha-amylase were subsequently investigated. In the series, four compounds 8 (IC50 = 5.62 +/- 0.18 and 3.12 +/- 0.13 mu M), 10 (IC50 = 7.13 +/- 1.03 and 8.19 +/- 1.11 mu M), 9 (IC50 = 12.81 +/- 1.92 and 12.11 +/- 1.32 mu M), and 11 (IC50 = 15.07 +/- 0.38 and 16.01 +/- 0.28 mu M) attributed notable dual inhibition against alpha-glucosidase and alpha-amylase enzymes better than the standard acarbose drug (IC50 = 16.16 +/- 0.15 and 16.65 +/- 0.17 mu M). The molecular docking study was performed to explored the binding affinities and key interactions of synthesized compounds with targeted proteins (alpha-amylase and alpha-glucosidase). Furthermore, the stability of all the compounds were verified by density functional theory (DFT) method at B3LYP/6-311++G(d,p). For the account of intramolecular interaction, DFT-D3 and reduced density gradient (RDG) methods were utilized. In addition, utilising the CAM-B3LYP functional with 6-311++G(d,p), the TD-DFT approach was used to examine different reactivity circumstances.
关键词	Anti-diabetic Alpha-amylase inhibitions Alpha-glucosidase Barbituric acid Molecular docking and dft Spectroscopy
资助者	King Saud University ; King Saud University, Riyadh, Saudi Arabia
DOI	10.1002/slct.202401914
收录类别	SCI
语种	英语
资助项目	King Saud University[RSP2025R235] ; King Saud University, Riyadh, Saudi Arabia
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:001386251100001
出版者	WILEY-V C H VERLAG GMBH
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/180994
专题	中国科学院金属研究所
通讯作者	Jan, Faheem; Khan, Momin; Al-Harrasi, Ahmed
作者单位	1.Abdul Wali Khan Univ, Dept Chem, Mardan 23200, Pakistan 2.Univ Malakand, Dept Chem, POB 18800, Dir Lower, Khyber Pakhtunk, Pakistan 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 4.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China 5.Univ Nizwa, Nat & Med Sci Res Ctr, POB 33, Nizwa 616, Oman 6.King Saud Univ, Coll Pharm, Dept Pharmacol & Toxicol, Riyadh 11451, Saudi Arabia
推荐引用方式 GB/T 7714	Zahir, Mahnoor,Alam, Aftab,Jan, Faheem,et al. Synthesis and Multi-Target Inhibition of Bis-Schiff Bases of Barbituric Acid: in Vitro α-glucosidase, α-amylase Inhibitory Activities With Docking and DFT Studies[J]. CHEMISTRYSELECT,2025,10(1):16.
APA	Zahir, Mahnoor.,Alam, Aftab.,Jan, Faheem.,Khan, Ajmal.,Alasmari, Abdullah F..,...&Al-Harrasi, Ahmed.(2025).Synthesis and Multi-Target Inhibition of Bis-Schiff Bases of Barbituric Acid: in Vitro α-glucosidase, α-amylase Inhibitory Activities With Docking and DFT Studies.CHEMISTRYSELECT,10(1),16.
MLA	Zahir, Mahnoor,et al."Synthesis and Multi-Target Inhibition of Bis-Schiff Bases of Barbituric Acid: in Vitro α-glucosidase, α-amylase Inhibitory Activities With Docking and DFT Studies".CHEMISTRYSELECT 10.1(2025):16.