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The anticancer potential of chemical constituents of Moringa oleifera targeting CDK-2 inhibition in estrogen receptor positive breast cancer using in-silico and in vitro approches

文献类型：期刊论文

作者Sultan, Rida3; Ahmed, Abrar3; Wei, Li2; Saeed, Hamid3; Islam, Muhammad3; Ishaq, Muhammad1
刊名BMC COMPLEMENTARY MEDICINE AND THERAPIES
出版日期2023-11-04
卷号23期号:1页码:17
关键词CDK2 ER+ Breast cancer Molecular Docking MM-GBSA Molecular Dynamic Simulations MTT assay Moringa oleifera Phytoconstituents Chlorogenic acid
DOI10.1186/s12906-023-04198-z
通讯作者Ahmed, Abrar(abrar.pharmacy@pu.edu.pk)
英文摘要Most of the breast cancers are estrogen receptor-positive recurring with a steady rate of up to 20 years dysregulating the normal cell cycle. Dinaciclib is still in clinical trials and considered as a research drug against such cancers targeting CDK2.The major goal of this study was to identify the potential inhibitors of CDK-2 present in Moringa oleifera for treating hormonal receptor positive breast cancers. For this purpose, in silico techniques; molecular docking, MM-GBSA and molecular dynamics simulations were employed to screen Moringa oleifera compounds and their anticancer potential was determined against CDK-2 protein targets. Among 36 compounds of Moringa oleifera reported in literature, chlorogenic acid (1), quercetin (2), ellagic acid (3), niazirin (4), and kaempferol (5) showed good affinity with the target. The interaction of the compounds was visualized using PYMOL software. The profiles of absorption, distribution, metabolism, excretion (ADME) and toxicity were determined using SWISS and ProTox II webservers. The MTT assay was performed in-vitro using MCF-7 cancer cell lines to validate the anticancer potential of Moringa oleifera leaf extract.MTT assay results revealed no significant change in proliferation of Mcf-7 cells following 24 h treatment with fraction A (petroleum ether). However, significant antiproliferative effect was observed at 200 mu g/mL dose of fraction B (ethyl acetate) and cell viability was reduced to 40%.In conclusion, the data suggested that all the compounds with highest negative docking score than the reference could be the potential candidates for cyclin dependent kinase-2 (CDK-2) inhibition while ellagic acid, chlorogenic acid and quercetin being the most stable and potent inhibitors to treat estrogen receptor positive breast cancer targeting CDK-2. Moreover, the data suggested that further investigation is required to determine the optimum dose for significant antiproliferative effects using in-vivo models to validate our findings of in-silico analysis.
WOS关键词CELL-CYCLE
资助项目I would like to thank Centre for Scientific Computing (CSC) Finland for providing the computing resources. I thank Dr. Outi Salo Ahen and Dr. Patrik C. Eklund for their teachings
WOS研究方向Integrative & Complementary Medicine
语种英语
WOS记录号WOS:001098093500001
出版者BMC
源URL[http://119.78.100.183/handle/2S10ELR8/307881]  
专题中国科学院上海药物研究所
通讯作者Ahmed, Abrar
作者单位1.Univ Punjab, Inst Social & Cultural Studies, Lahore 54590, Pakistan
2.Chinese Acad Sci, Shanghai Inst Mat Med, Zhongshan Inst Drug Discovery, Zhongshan 528400, Peoples R China
3.Univ Punjab, Punjab Univ, Coll Pharm, Fac Pharm, Lahore 54590, Pakistan
推荐引用方式
GB/T 7714		 Sultan, Rida,Ahmed, Abrar,Wei, Li,et al. The anticancer potential of chemical constituents of Moringa oleifera targeting CDK-2 inhibition in estrogen receptor positive breast cancer using in-silico and in vitro approches[J]. BMC COMPLEMENTARY MEDICINE AND THERAPIES,2023,23(1):17.
APA Sultan, Rida,Ahmed, Abrar,Wei, Li,Saeed, Hamid,Islam, Muhammad,&Ishaq, Muhammad.(2023).The anticancer potential of chemical constituents of Moringa oleifera targeting CDK-2 inhibition in estrogen receptor positive breast cancer using in-silico and in vitro approches.BMC COMPLEMENTARY MEDICINE AND THERAPIES,23(1),17.
MLA Sultan, Rida,et al."The anticancer potential of chemical constituents of Moringa oleifera targeting CDK-2 inhibition in estrogen receptor positive breast cancer using in-silico and in vitro approches".BMC COMPLEMENTARY MEDICINE AND THERAPIES 23.1(2023):17.

入库方式： OAI收割

来源：上海药物研究所

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