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二氢吡唑衍生物作为强效α-淀粉酶抑制剂和自由基清除剂:合成、生物活性评价、构效关系、ADMET及分子对接研究

Dihydropyrazole Derivatives Act as Potent α-Amylase Inhibitors and Free Radical Scavengers: Synthesis, Bioactivity Evaluation, Structure-Activity Relationship, ADMET, and Molecular Docking Studies.

作者信息

Ali Arif, Shah Muhammad Ishaq Ali, Fu Chaoping, Hussain Zubair, Qureshi Muhammad Nasimullah, Farman Saira, Parveen Zahida, Zada Amir, Nayab Saira, Fazil Perveen, Ateeq Muhammad, Rehman Gauhar, Naeem Mohammad, Ibrahim Mohammad, Khan Momin, Khan Waliullah

机构信息

Department of Chemistry, Abdul Wali Khan University, Mardan 23200, Khyber Pakhtunkhwa, Pakistan.

Institute of Biomaterials and Tissue Engineering, Huaqiao University, Xiamen 361021, P. R. China.

出版信息

ACS Omega. 2023 Jun 2;8(23):20412-20422. doi: 10.1021/acsomega.3c00529. eCollection 2023 Jun 13.

Abstract

Dihydropyrazole (1-22) derivatives were synthesized from already synthesized chalcones. The structures of all of the synthesized compounds were confirmed by elemental analysis and various spectroscopic techniques. Furthermore, the synthesized compounds were screened against α amylase as well as investigated for antioxidant activities. The synthesized compounds demonstrate good to excellent antioxidant activities with IC values ranging between 30.03 and 913.58 μM. Among the 22 evaluated compounds, 11 compounds exhibit excellent activity relative to the standard ascorbic acid IC = 287.30 μM. Interestingly, all of the evaluated compounds show good to excellent α amylase activity with IC values lying in the range between 0.5509 and 810.73 μM as compared to the standard acarbose IC = 73.12 μM. Among the investigated compounds, five compounds demonstrate better activity compared to the standard. In order to investigate the binding interactions of the evaluated compounds with amylase protein, molecular docking studies were conducted, which show an excellent docking score as compared to the standard. Furthermore, the physiochemical properties, drug likeness, and ADMET were investigated, and it was found that none of the compounds violate Lipiniski's rule of five, which shows that this class of compounds has enough potential to be used as a drug candidate in the near future.

摘要

二氢吡唑(1-22)衍生物由已合成的查尔酮合成。所有合成化合物的结构通过元素分析和各种光谱技术得以确认。此外,对合成化合物进行了α淀粉酶筛选以及抗氧化活性研究。合成化合物表现出良好至优异的抗氧化活性,IC值在30.03至913.58 μM之间。在22种评估化合物中,11种化合物相对于标准抗坏血酸(IC = 287.30 μM)表现出优异的活性。有趣的是,与标准阿卡波糖(IC = 73.12 μM)相比,所有评估化合物均表现出良好至优异的α淀粉酶活性,IC值在0.5509至810.73 μM范围内。在所研究的化合物中,有5种化合物表现出比标准更好的活性。为了研究评估化合物与淀粉酶蛋白的结合相互作用,进行了分子对接研究,结果显示与标准相比具有优异的对接分数。此外,还研究了其理化性质、类药性和ADMET,发现没有一种化合物违反Lipinski的五规则,这表明这类化合物在不久的将来有足够的潜力用作药物候选物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c68f/10268634/3cfb8dc093f3/ao3c00529_0002.jpg

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