Matowa PR, Gundidza M, Gwanzura L, Nhachi CFB. A survey of ethno-medicinal plants used to treat cancer by traditional medicine practitioners in Zimbabwe. BMC Complement Med Ther. 2020;20(1):278. https://doi.org/10.1186/s12906-020-03046-8.

Article  PubMed  PubMed Central  Google Scholar 

Abu-Darwish MS, Efferth T. Medicinal plants from near east for cancer therapy. Front Pharmacol. 2018;31(9):56. https://doi.org/10.3389/fphar.2018.00056.

Article  Google Scholar 

Chandra S, Gahlot M, Choudhary A N, Palai S, de Almeida RS, de Vasconcelos JEL, Coutinho HDM. Scientific evidence of the anti-cancer potential of medicinal plants. Food Chem Adv. 2023;100239. https://doi.org/10.1016/j.focha.2023.100239.

Subramaniam S, Selvaduray KR, Radhakrishnan AK. Bioactive Compounds: Natural Defense Against Cancer? Biomolecules. 2019;9(12):758. https://doi.org/10.3390/biom9120758.

Article  PubMed  PubMed Central  Google Scholar 

Zhu K, Yang X, Tai H, Zhong X, Luo T, Zheng H. HER2-targeted therapies in cancer: a systematic review. Biomark Res. 2024;12(1):16. https://doi.org/10.1186/s40364-024-00565-1.

Article  PubMed  PubMed Central  Google Scholar 

Liu Q, Huang J, Yan W, Liu Z, Liu S, Fang W. FGFR families: biological functions and therapeutic interventions in tumors. Med Comm (2020). 2023;4(5):e367. https://doi.org/10.1002/mco2.367.

Article  Google Scholar 

Choudhari AS, Mandave PC, Deshpande M, Ranjekar P, Prakash O. Phytochemicals in cancer treatment: From preclinical studies to clinical practice. Front Pharmacol. 2020;10:1614. https://doi.org/10.3389/fphar.2019.01614.

Article  PubMed  PubMed Central  Google Scholar 

Ekins S, Mestres J, Testa B. In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling. Br J Pharmacol. 2007;152(1):9–20. https://doi.org/10.1038/sj.bjp.0707305.

Article  PubMed  PubMed Central  Google Scholar 

Banu HS, Parvin IS, Priyadharshini SD, Gayathiri E, Prakash P, Pratheep T. Molecular insights into the antioxidant and anticancer properties: a comprehensive analysis through molecular modeling, docking, and dynamics studies. J Cell Biochem. 2024. https://doi.org/10.1002/jcb.30564.

Article  PubMed  Google Scholar 

Gayathiri E, Prakash P, Selvam K, Pratheep T, Chaudhari SY, Priyadharshini SD. In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors. J Mol Model. 2024;30(3):78. https://doi.org/10.1007/s00894-024-05868-6.

Article  PubMed  Google Scholar 

Duan H, Zhang R, Yuan L, Liu Y, Asikaer A, Liu Y, Shen Y. Exploring the therapeutic mechanisms of Gleditsiae Spina acting on pancreatic cancer via network pharmacology, molecular docking and molecular dynamics simulation. RSC Adv. 2023;13(20):13971–84. https://doi.org/10.1039/d3ra01761c.

Article  PubMed  PubMed Central  Google Scholar 

Nanjundaswamy S, Hema MK, Karthik CS, Rajabathar JR, Arokiyaraj S, Lokanath NK, Mallu P. Synthesis, crystal structure, in-silico ADMET, molecular docking and dynamics simulation studies of thiophene-chalcone analogues. J Mol Struct. 2022;1247:131365. https://doi.org/10.1016/j.rechem.2022.100685

Zhou Z, Chen B, Chen S, Lin M, Chen Y, Jin S, ..., Zhang Y. Applications of network pharmacology in traditional Chinese medicine research. Evid Based Complementary Altern Med. 2020. https://doi.org/10.1155/2020/1646905.

Pinzi L, Rastelli G. Molecular docking: shifting paradigms in drug discovery. Int J Mol Sci. 2019;20(18):4331. https://doi.org/10.3390/ijms20184331.

Article  PubMed  PubMed Central  Google Scholar 

Jean-Quartier C, Jeanquartier F, Jurisica I, Holzinger A. In silico cancer research towards 3R. BMC Cancer. 2018;18(1):408. https://doi.org/10.1186/s12885-018-4302-0.

Article  PubMed  PubMed Central  Google Scholar 

Suhail Y, Cain MP, Vanaja K, Kurywchak PA, Levchenko A, Kalluri R, Kshitiz,. Systems Biology of Cancer Metastasis. Cell Syst. 2019;9(2):109–27. https://doi.org/10.1016/j.cels.2019.07.003.

Article  PubMed  PubMed Central  Google Scholar 

Krzyszczyk P, Acevedo A, Davidoff EJ, Timmins LM, Marrero-Berrios I, Patel M, White C, Lowe C, Sherba JJ, Hartmanshenn C, O’Neill KM, Balter ML, Fritz ZR, Androulakis IP, Schloss RS, Yarmush ML. The growing role of precision and personalized medicine for cancer treatment. Technology (Singap World Sci). 2018;6(3–4):79–100. https://doi.org/10.1142/S2339547818300020.

Article  PubMed  Google Scholar 

Mohanraj K, Karthikeyan BS, Vivek-Ananth RP, Chand RB, Aparna SR, Mangalapandi P, Samal A. IMPPAT: a curated database of Indian medicinal plants, P hytochemistry and therapeutics. Sci Rep. 2018;8(1):4329. https://doi.org/10.1038/s41598-018-22631-z.

Article  PubMed  PubMed Central  Google Scholar 

Simhadri Vsdna N, Muniappan M, Kannan I, Viswanathan S. Phytochemical analysis and docking study of compounds present in a polyherbal preparation used in the treatment of dermatophytosis. Curr Med Mycol. 2017;3(4):6–14. https://doi.org/10.29252/cmm.3.4.6.

Article  PubMed  PubMed Central  Google Scholar 

Hosen ME, Rahman MS, Faruqe MO, Khalekuzzaman M, Islam MA, Acharjee UK, Zaman R. Molecular docking and dynamics simulation approach of Camellia sinensis leaf extract derived compounds as potential cholinesterase inhibitors. In Silico Pharmacol. 2023;11(1):14. https://doi.org/10.1007/s40203-023-00151-7.

Article  PubMed  PubMed Central  Google Scholar 

Pieroni M, Madeddu F, Di Martino J, Arcieri M, Parisi V, Bottoni P, Castrignanò T. MD-Ligand-Receptor: A High-Performance Computing Tool for Characterizing Ligand-Receptor Binding Interactions in Molecular Dynamics Trajectories. Int J Mol Sci. 2023;24(14):11671. https://doi.org/10.3390/ijms241411671.

Article  PubMed  PubMed Central  Google Scholar 

Orfi NE, Boutayeb S, Rahou BH, Aitouma A, Souadka A. Use of medicinal plants by cancer patients at the National Institute of Oncology, Rabat: a cross-sectional survey. Pan Afr Med J. 2021;40:18. https://doi.org/10.11604/pamj.2021.40.18.24992.

Article  PubMed  PubMed Central  Google Scholar 

Arjmand B, Hamidpour SK, Alavi-Moghadam S, Yavari H, Shahbazbadr A, Tavirani MR, Gilany K, Larijani B. Molecular Docking as a Therapeutic Approach for Targeting Cancer Stem Cell Metabolic Processes. Front Pharmacol. 2022;21(13):768556. https://doi.org/10.3389/fphar.2022.768556.

Article  Google Scholar 

Liu J, Wang R. Classification of current scoring functions. J Chem Inf Model. 2015;55(3):475–82. https://doi.org/10.1021/ci500731a.

Article  PubMed  Google Scholar 

Zengin G, Mahomoodally MF, Sinan KI, Sadeer N, Maggi F, Caprioli G, Akan H. Evaluation of chemical constituents and biological properties of two endemic Verbascum species. Process Biochem. 2021;108:110–20. https://doi.org/10.1016/j.procbio.2021.06.007.

Article  Google Scholar 

Zhou W, Wang Y, Lu A, Zhang G. Systems pharmacology in small molecular drug discovery. Int J Mol Sci. 2016;17(2):246. https://doi.org/10.3390/ijms17020246.

Article  PubMed  PubMed Central  Google Scholar 

David AVA, Arulmoli R, Parasuraman S. Overviews of biological importance of quercetin: a bioactive flavonoid. Pharmacog Rev. 2016;10(20):84. https://doi.org/10.4103/0973-7847.194044.

Article  Google Scholar 

Niazi SK, Mariam Z. Computer-Aided Drug Design and Drug Discovery: A Prospective Analysis. Pharmaceuticals (Basel). 2023;17(1):22. https://doi.org/10.3390/ph17010022.

Article  PubMed  PubMed Central  Google Scholar 

Umar AH, Ratnadewi D, Rafi M, Sulistyaningsih YC, Hamim H, Kusuma WA. Drug candidates and potential targets of Curculigo spp compounds for treating diabetes mellitus based on network pharmacology, molecular docking and molecular dynamics simulation. J Biomol Struct Dyn. 2022. https://doi.org/10.1080/07391102.2022.2135597.

Article  PubMed  Google Scholar 

Elkhalifa AEO, Banu H, Khan MI, Ashraf SA. Integrated Network Pharmacology, Molecular Docking, Molecular Simulation, and In Vitro Validation Revealed the Bioactive Components in Soy-Fermented Food Products and the Underlying Mechanistic Pathways in Lung Cancer. Nutrients. 2023;15(18):3949. https://doi.org/10.3390/nu15183949.

Article  PubMed  PubMed Central  Google Scholar 

Lee YK, Park OJ. Regulation of mutual inhibitory activities between AMPK and Akt with quercetin in MCF-7 breast cancer cells. Oncol Rep. 2010;24(6):1493–7. https://doi.org/10.3892/or_00001010.

Article  PubMed  Google Scholar 

Meng XY, Zhang HX, Mezei M, Cui M. Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery. Curr Comput-Aided Drug D