生物信息学
喹唑啉
胺气处理
化学
组合化学
表征(材料科学)
癌症
药物化学
有机化学
材料科学
纳米技术
生物化学
医学
内科学
基因
作者
Anadi C. Dash,Guruswamy Vaddamanu,Karreddula Raja,Surya Surendra Babu Manubolu,P. G,Naveen Mulakayala
出处
期刊:Anti-cancer Agents in Medicinal Chemistry
[Bentham Science]
日期:2024-01-25
卷期号:24
标识
DOI:10.2174/0118715206276286231220055233
摘要
Background: Cancer is one of the most common reasons for mortality in the world. A continuous effort to develop effective anti-cancer drugs with minimum side effects has become necessary. The use of small-molecule drugs has revolutionized cancer research by inhibiting cancer cell survival and proliferation. Quinazolines are a class of bioactive heterocyclic compounds with active pharmacophores in several anti-cancer drugs. Such small molecule inhibitors obstruct the significant signals responsible for cancer cell development, thus blocking these cell signals to prevent cancer development and spread. Objective: In the current study, novel quinazoline derivatives structurally similar to erlotinib were synthesized and explored as novel anti-cancer agents. Methods: All the synthesized molecules were confirmed by spectroscopic techniques like 1H NMR, 13C NMR, and ESI-MS. Various techniques were applied to study the protein-drug interaction, DFT analysis, Hirshfeld surface, and target prediction. The molecules were screened in vitro for their anti-cancer properties against 60 human tumor cell lines. The growth inhibitory properties of a few compounds were studied against the MCF7 breast cancer cell line. Results: The activity of compounds 9f, 9o, and 9s were found to be active. However, compound 9f is more active when compared with other compounds. Conclusion: Some synthesized compounds were active against different cancer cell lines. The in-vitro study results were found to be in agreement with the predictions from in-silico data. The selected molecules were further subjected to get the possible mechanism of action against different cancer cells.
科研通智能强力驱动
Strongly Powered by AbleSci AI