Chemical Profiling, Antioxidant, and Antiproliferative Activities of Algerian Cistus creticus L. Leaf Extracts: Evidence from In vitro and In Silico Studies.
Yacine Aouiffat, Farouk Benaceur, Boulanouar Bakchiche, Imededdine Kadi, Fathi Berrabah, Hicham Gouzi, Sanaa K Bardaweel, Ashok K Shakya, Asmaa S Mohamed, Mosad A Ghareeb
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引用次数: 0
Abstract
Background: Research into oxidative stress, cancer, and natural products revealed promising avenues for therapeutic intervention. Natural products are considered potent pharmaceuticals in combating oxidative stress and its relationship with cancer.
Methods: This study was carried out to evaluate the chemical profile and antioxidant activities using DPPH, ABTS, Phenanthroline, Cupric, Phosphomolybdenum, FRAP, Hydroxyl, Iron chelation in vitro assays, and anticancer properties by MTT method of Cistus creticus extracts. The chemical composition was determined using the LC/MS-MS technique. Therefore, in silico methods, particularly molecular docking and dynamic simulation were applied for molecular interaction analysis.
Results: The obtained results revealed a wide variety of phenolic compounds in all studied fractions, in their qualitative and quantitative distribution. In most antioxidant assays, the butanol and ethyl acetate extracts exhibited the most effective effects, followed by the aqueous extract, while the petroleum ether and chloroform fractions exhibited much lower activity in comparison with standards. In parallel, ethyl acetate, n-butanol, and chloroform extracts exhibited potent antiproliferative activity against T47D and A549 cell lines, while the aqueous extract showed an IC50 in the range of mg/ml. Moreover, the analysis of interactions identified compounds against particular targets in studied cell lines using molecular docking showed a great affinity, especially for the ligands Hesperidin, Luteolin-7-O-glucoside and Rutin. Also, the molecular dynamic simulation of the interacting complexes Hesperidin-mTOR, Lutin-EGFR and Apigenin-HER2 revealed precise interaction, providing insights into their stability and dynamic behavior. Furthermore, the studied ligand exhibited interesting pharmacokinetic properties with no reported toxicity.
Conclusion: These findings confirmed the potential of Algerian Cistus creticus L. leaf extracts as promising therapeutic molecules for combating oxidative stress and cancer.
期刊介绍：
Current Topics in Medicinal Chemistry is a forum for the review of areas of keen and topical interest to medicinal chemists and others in the allied disciplines. Each issue is solely devoted to a specific topic, containing six to nine reviews, which provide the reader a comprehensive survey of that area. A Guest Editor who is an expert in the topic under review, will assemble each issue. The scope of Current Topics in Medicinal Chemistry will cover all areas of medicinal chemistry, including current developments in rational drug design, synthetic chemistry, bioorganic chemistry, high-throughput screening, combinatorial chemistry, compound diversity measurements, drug absorption, drug distribution, metabolism, new and emerging drug targets, natural products, pharmacogenomics, and structure-activity relationships. Medicinal chemistry is a rapidly maturing discipline. The study of how structure and function are related is absolutely essential to understanding the molecular basis of life. Current Topics in Medicinal Chemistry aims to contribute to the growth of scientific knowledge and insight, and facilitate the discovery and development of new therapeutic agents to treat debilitating human disorders. The journal is essential for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important advances.
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