Virtual Screening of Natural Products to Select Compounds with Potential Anticancer Activity

Cavalcanti, Élida Batista Vieira Sousa; Félix, Mayara Barbalho; Scotti, Luciana

doi:10.2174/1871520618666181119110934

Cited by 11 publications

(3 citation statements)

References 115 publications

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“…Several natural bioactive compounds have been shown to possess anti-cancer activities, including tocotrienols (Aggarwal et al, 2019, Fu et al, 2019, Tung and Ng, 2019, genistein (Zhang et al, 2019, Chae et al, 2019 and others (Cavalcanti et al, 2019). Consuming some of these bioactive compounds may be beneficial to reduce risk of cancer and its mortality rate.…”

Section: A R T I C L E I N P R E S Smentioning

confidence: 99%

Palm Tocotrienols Cause Cleavage of Poly-(Adp)-Ribose Polymerase Enzyme and Down-Regulation of Cyclooxygenase-2 Protein Level in Human Breast Cancer Cells

Loganathan¹

2020

JOPR

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Breast cancer is a leading cause of cancer-related deaths in women globally. The anti-cancer effects of various forms of vitamin E from palm oil [tocotrienol-rich fraction (TRF): natural form of vitamin E complex in palm oil, tocotrienol-enriched fraction (TEF), and major vitamin E homologues in palm oil: a-tocopherol (aToc) and tocotrienols (T3) (a, d or g)] were tested on two human breast cancer cell lines [MDA-MB-231 (triple negative) and MCF-7 (oestrogen-dependent)]. Chronic inflammation plays a key role in tumourigenesis. Both cell lines used express high levels of poly-(ADP)-ribose polymerase (PARP-1) and cyclooxygenase-2 (COX-2), which are key mediators of inflammation. Tocotrienols exerted marked anti-proliferative by promoting apoptosis in both MDA-MB-231 and MCF-7 cells. In addition, T3 also induced time-dependent inactivation of PARP-1 as well as inhibited expression of COX-2 in both MDA-MB-231 and MCF-7 cells. The rate of T3 uptake was found to be comparable to the anti-proliferative and apoptotic activities observed. In conclusion, T3 induced marked anti-proliferative (p<0.05) and pro-apoptotic (p<0.05) effects, which were most likely associated with PARP-1 inactivation and COX-2 down regulation in these human breast cancer cells.

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Section: A R T I C L E I N P R E S Smentioning

confidence: 99%

Palm Tocotrienols Cause Cleavage of Poly-(Adp)-Ribose Polymerase Enzyme and Down-Regulation of Cyclooxygenase-2 Protein Level in Human Breast Cancer Cells

Loganathan¹

2020

JOPR

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“…Computational modeling plays a crucial role in anticancer drug discovery, including the identification and development of anticancer compounds. Some of the computational methods are used to develop natural products as anticancer agents, which involves the following: molecular docking for virtual screening and binding site validation [25], pharmacophore modeling to identify pharmacophores [26], quantitative structure-activity relationship (QSAR) modeling to predict activity and toxicity [27], molecular dynamics simulation to understand binding mode, affinity, and solvent effect [28], ADME property prediction [29], network pharmacology to construct and analyze networks of protein-protein interactions and pathways affected by natural compounds [30], and machine learning and artificial intelligence algorithm-based modeling to predict various ADMET properties and optimize natural compounds [31]. Computational modeling can significantly accelerate the drug discovery process, making it more cost-effective and efficient.…”

Section: Introductionmentioning

confidence: 99%

Anticancer Drug Discovery Based on Natural Products: From Computational Approaches to Clinical Studies

Chunarkar-Patil,

Kaleem,

Mishra

et al. 2024

Biomedicines

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Globally, malignancies cause one out of six mortalities, which is a serious health problem. Cancer therapy has always been challenging, apart from major advances in immunotherapies, stem cell transplantation, targeted therapies, hormonal therapies, precision medicine, and palliative care, and traditional therapies such as surgery, radiation therapy, and chemotherapy. Natural products are integral to the development of innovative anticancer drugs in cancer research, offering the scientific community the possibility of exploring novel natural compounds against cancers. The role of natural products like Vincristine and Vinblastine has been thoroughly implicated in the management of leukemia and Hodgkin’s disease. The computational method is the initial key approach in drug discovery, among various approaches. This review investigates the synergy between natural products and computational techniques, and highlights their significance in the drug discovery process. The transition from computational to experimental validation has been highlighted through in vitro and in vivo studies, with examples such as betulinic acid and withaferin A. The path toward therapeutic applications have been demonstrated through clinical studies of compounds such as silvestrol and artemisinin, from preclinical investigations to clinical trials. This article also addresses the challenges and limitations in the development of natural products as potential anti-cancer drugs. Moreover, the integration of deep learning and artificial intelligence with traditional computational drug discovery methods may be useful for enhancing the anticancer potential of natural products.

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“…Virtaul screening and predicting drugs target using bioinformatics algorithm is an important tool for discovery and development of new drugs based on their molecular structure [43,44] [45]. It is widely applied for hypothesize, evaluation of affinity with receptor-ligand interaction, optimization of ligand molecule, pharmacophore identification, development of computational drug model and molecular docking studies.…”

Section: Introductionmentioning

confidence: 99%

Virtual screening of MAP-Tauprotein inhibitors fromSemecarpus anacardiumLinn. leaf extract for cancer prevention

Singh

Ranjan

Tripathi

et al. 2020

Preprint

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Semecarpus anacardium is a well known Indian medicinal plant with various medicinalproperties like hypoglycemic, antioxidant, anticancer, anti-inflammatory, anti-geriatric, antimicrobial and hair growth promoter, etc. The molecular mechanism of metabolites from fruiting bodies of S. anacardium against cancer has been described but anticancerous properties in its leaves are still unknown. The leaves were extracted in petroleum ether, ethyl acetate and methanol and assayed for anticancer activity using MTT assay. The active extract was evaluated for mode of cell death induction using EtBr-AO double staining and analyzed for phytochemical constituents using GC-MS, followed by molecular docking studies for exploration of possibility for anticancer agents and Drugability. In this study, ethyl acetate extract of leaf was found potent cytotoxic in MCF-7 cells and also induced apoptosis. It has also found the SLE is safe for normal cells. The molecular docking studies were done to explore the probable mechanism of action of the extract which showed 9 compounds are targeting the microtubule-associated protein tau (MAPT). MAPT promotes assembling and prevents disassembling to arrest the cell cycle. The overexpression of MAPT induces chemoresistance to cancerous cells against conventional drugs like paclitaxel. We have identified 17 compounds from ethyl acetate extract of S. anacardium leaves and drawn its chemical structure by using chembiodraw software to transform into pdb format. Further, the compounds have been subjected for molecular docking study to investigate its interactive efficiency with MAPT protein. The compound 13 had higher interactive potential to MAPT with binding energy -31.75 kcal/mol and lowest binding energy (-15.44 kcal/mol) was observed in compound 6. The present study suggested that the compounds from leaves of S. anacardium could be alternative approach of conventional drug for cancer treatment with cost effective and less side effect.

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Virtual Screening of Natural Products to Select Compounds with Potential Anticancer Activity

Cited by 11 publications

References 115 publications

Palm Tocotrienols Cause Cleavage of Poly-(Adp)-Ribose Polymerase Enzyme and Down-Regulation of Cyclooxygenase-2 Protein Level in Human Breast Cancer Cells

Palm Tocotrienols Cause Cleavage of Poly-(Adp)-Ribose Polymerase Enzyme and Down-Regulation of Cyclooxygenase-2 Protein Level in Human Breast Cancer Cells

Anticancer Drug Discovery Based on Natural Products: From Computational Approaches to Clinical Studies

Virtual screening of MAP-Tauprotein inhibitors fromSemecarpus anacardiumLinn. leaf extract for cancer prevention

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