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利用计算机模拟方法评估体外和体内药理活性

Evaluation of In Vitro and In Vivo Pharmacological Activity of With In Silico Approaches.

作者信息

Nath Aninda Kumar, Alam Saima Sultana, Ara Joushan, Chowdhury Md Mustafiz, Nisat Ummah Tasnim, Uddin Mohammad Jamal, Chowdhury Md Tanvir, Khan Sabbir, Dutta Mycal

机构信息

Department of Pharmacy University of Science and Technology (USTC) Chittagong Bangladesh.

Department of Pharmacy, Faculty of Biological Sciences University of Chittagong Chittagong Bangladesh.

出版信息

Food Sci Nutr. 2025 Mar 6;13(3):e70052. doi: 10.1002/fsn3.70052. eCollection 2025 Mar.

DOI:10.1002/fsn3.70052
PMID:40051601
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11883184/
Abstract

is used by traditional medicinal practitioners to treat various diseases. The methanol extract (MES) and its fractions, including petroleum ether (PES), carbon tetrachloride (TES), chloroform (CES), and aqueous soluble fractions (AES), were tested for their antioxidant, cytotoxic, analgesic, and sedative properties on Swiss albino mice. In addition, we used GCMS to determine the bioactive compounds present in the MES of . The MES had the lowest IC value (24.95 μg/mL) for antioxidant activity, measured by DPPH free radical scavenging, whereas the IC value for ascorbic acid was 5.80 μg/mL. In cytotoxic test with brine shrimp, PES exhibited the lowest LC value of 6.10 μg/mL among all the extract. Using the formalin-induced paw licking method, MES and PES showed substantial results ( < 0.001) at 400 mg/kg dose. The tail immersion test showed significant ( < 0.05) findings for MES, PES, and TES after 30, 60, and 90 min following 400 mg/kg dose administration. The hole-cross test demonstrated highly statistically significant results ( < 0.001) for the sedative activity of PES at a dose of 400 mg/kg after 30 min of administration and for CES after 90 min. According to molecular docking investigations, the extract has the potential to function as a pain-relieving drug by inhibiting the enzymatic activity of cyclooxygenases 1 and 2. In summary, the results indicate that offers significant therapeutic promise in the creation of innovative therapies for cancer, pain, and sleep problems.

摘要

传统医学从业者用它来治疗各种疾病。对甲醇提取物(MES)及其馏分,包括石油醚(PES)、四氯化碳(TES)、氯仿(CES)和水溶性馏分(AES),在瑞士白化小鼠上进行了抗氧化、细胞毒性、镇痛和镇静特性测试。此外,我们用气相色谱 - 质谱联用仪(GCMS)来确定MES中存在的生物活性化合物。通过DPPH自由基清除法测定,MES的抗氧化活性IC值最低(24.95μg/mL),而抗坏血酸的IC值为5.80μg/mL。在用卤虫进行的细胞毒性试验中,PES在所有提取物中表现出最低的LC值,为6.10μg/mL。使用福尔马林诱导的舔爪法,MES和PES在400mg/kg剂量时显示出显著结果(P < 0.001)。在给予400mg/kg剂量后30、60和90分钟,尾部浸入试验显示MES、PES和TES有显著(P < 0.05)结果。洞 - 交叉试验表明,在给药30分钟后,400mg/kg剂量的PES和给药90分钟后的CES的镇静活性具有高度统计学显著结果(P < 0.001)。根据分子对接研究,该提取物有可能通过抑制环氧化酶1和2的酶活性发挥止痛药物的作用。总之,结果表明,在开发针对癌症、疼痛和睡眠问题的创新疗法方面具有显著的治疗前景。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0893/11883184/39dceb768887/FSN3-13-e70052-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0893/11883184/2890155f92af/FSN3-13-e70052-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0893/11883184/9d7f64d936be/FSN3-13-e70052-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0893/11883184/39dceb768887/FSN3-13-e70052-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0893/11883184/2890155f92af/FSN3-13-e70052-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0893/11883184/9d7f64d936be/FSN3-13-e70052-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0893/11883184/39dceb768887/FSN3-13-e70052-g003.jpg

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