化学
对接(动物)
DPPH
抗氧化剂
广告
立体化学
体外
细胞毒性
抗坏血酸
质子核磁共振
蛋白质数据库
生物信息学
组合化学
药理学
生物化学
作者
Raghav Mishra,Nitin Kumar,Neetu Sachan
出处
期刊:Letters in Drug Design & Discovery
[Bentham Science]
日期:2022-01-17
卷期号:19 (6): 530-540
标识
DOI:10.2174/1570180819666220117123958
摘要
Background: The role of retinoic acid receptor-related orphan receptors in cancer development has raised the interest to develop multi-functional agents. Objective: The main purpose of this work was in silico design and synthesis of potential anticancer candidates with antioxidant effect. Methods: The compounds were designed based on their docking studies with respect to the RORγt receptor. Using the Gewald protocol, a series of new tetrahydrobenzothiophene derivatives was synthesized. The physicochemical and spectroanalytical findings, including FTIR, 1H-NMR, 13C-NMR, and mass spectroscopic techniques, verified the molecular structures of the synthesized derivatives. The anticancer and antioxidant potential of the synthesized compounds was assessed in vitro. The compounds were tested by the National Cancer Institute, USA for anticancer action towards different cell lines representing nine cancerous conditions. The antioxidant activity of compounds was assessed in vitro using the DPPH free radical scavenging method. Results: Docking analysis on RORγt receptors revealed that the test compounds have anticancer potential. Within the binding pocket of the chosen PDB ID (6q7a), RCA3 and RCA5 showed good docking scores in molecular docking studies, validating their capability of being used in rational drug design as lead compounds. Compounds showed diversified ratios of anticancer activity. RCA5 and RCA7 showed excellent antioxidant activity in reference to ascorbic acid with IC50 values of 18.71μg/mL and 20.88μg/mL. Conclusion: Cytotoxicity results very well complemented the docking scores. Compounds RCA3 and RCA5 displayed higher anticancer activity in the subpanels of leukemia, breast cancer, and lung cancer. Compounds RCA5 and RCA7 displayed potent antioxidant action comparable to ascorbic acid, while other compounds presented mild to good antioxidant behavior.
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