菠萝(Ananas comosus)叶乙醇提取物中2,4-二羟基-6-甲基苯甲醛的分离、网络药理学、分子对接、ADMET与细胞毒性研究
Ananta Kumar Das Md.Habibur Rahman Md.Khalequeuzzaman Md.Emdad Hossain Koushik Saha Rabeya Boshri Keya Susmita Biswas Trapa Uma Rani Sarkar Prosenjit Paul Utpaul Chandra Das Md.Rayhan Jamil Md.Lutfor Rahman Preonto Nazmul Hossain
临床传统医学和药理学（英文）2025，Vol.6Issue(3)：30-39,10.
临床传统医学和药理学（英文）2025，Vol.6Issue(3)：30-39,10.DOI:10.1016/j.ctmp.2025.200234
菠萝(Ananas comosus)叶乙醇提取物中2,4-二羟基-6-甲基苯甲醛的分离、网络药理学、分子对接、ADMET与细胞毒性研究
Isolation of 2,4-dihydroxy-6-methylbenzaldehyde from pineapple leaf ethanol extract,and its network pharmacology,in-silico docking,ADMET,and cytotoxicity studies
摘要
Abstract
Background:Ananas comosus(L.)Merr.has multiple medicinal applications,due to its antioxidant,antidiabetic,anti-inflammatory,analgesic,antimicrobial,hepatoprotective,and hypolipidemic activity;also several biologi-cally active components,such as the phenolic compounds,flavone,etc.,have been isolated from A.comosus. Objective:The present study aims to isolate compounds from ethanol extracts of A.comosus leaves and evaluate their biological activity. Methods:The powdered leaves of A.comosus were extracted with ethanol via the maceration process.Differ-ent separation methods were performed for compound isolation and characterization from the extract.Network pharmacology of the compound was constructed using web tools such as SwissADME,SwissTargetPrediction,and the in vitro cytotoxicity was determined by brine shrimp lethality bioassay. Results:A compound was isolated from the ethanol extract,and the separation of tannin,hydrolysis,partition,and preparative thin-layer chromatography were applied.The compound is characterized as 2,4-dihydroxy-6-methylbenzaldehyde,also known as o-Orsellinaldehyde,applying IR,1HNMR,13CNMR,and HMBC spectral anal-ysis.The ADMET and network study suggested that the compound may affect the management of diseases such as neoplasms,digestive system diseases,mental disorders,and nervous system diseases.Docking studies also showed that the compound had similar effectiveness to the anticancer agent coumarin.The compound 2,4-dihydroxy-6-methylbenzaldehyde exhibited good in vitro cytotoxicity(LC50:11.41 μg/mL±0.83 μg/mL)compared to the standard vincristine sulfate(LC50:2.73 μg/mL±0.73 μg/mL). Conclusion:The compound 2,4-dihydroxy-6-methylbenzaldehyde may be used for treating neoplasms,digestive disorders,and others.Further in vivo biological activities and specialized anticancer cell line research are needed to confirm the computational findings in this study.关键词
菠萝/2,4-二羟基-6-甲基苯甲醛/o-Orsellinaldehyde/网络药理学/抗癌/分子对接Key words
Ananas comosus/2,4-dihydroxy-6-methylbenzaldehyde/o-Orsellinaldehyde/Network pharmacology/Anticancer/Molecular docking引用本文复制引用
Ananta Kumar Das,Md.Habibur Rahman,Md.Khalequeuzzaman,Md.Emdad Hossain,Koushik Saha,Rabeya Boshri Keya,Susmita Biswas Trapa,Uma Rani Sarkar,Prosenjit Paul,Utpaul Chandra Das,Md.Rayhan Jamil,Md.Lutfor Rahman Preonto,Nazmul Hossain..菠萝(Ananas comosus)叶乙醇提取物中2,4-二羟基-6-甲基苯甲醛的分离、网络药理学、分子对接、ADMET与细胞毒性研究[J].临床传统医学和药理学（英文）,2025,6(3):30-39,10.基金项目
This study would not have been possible without the generous sup-port of several organizations and individuals,including the Wazed Miah Science Research Centre at Jahangirnagar University,Savar,Dhaka-1342,the Department of Pharmacy at Gono Bishwabidyalay in Savar,Dhaka-1344,and others. （）
