References
- Jemal A, Siegel R, Ward E, Hao Y, Xu J, Thun MJ. Cancer statistics, 2009. CA Cancer J Clin. 2009;59(4):225–49.
- Yip CH, Rhodes A. Estrogen and progesterone receptors in breast cancer. Future Oncol. 2014 Nov;10(14):2293–301.
- Adrees U, Shoaib N, Gull S, Imran H, Saleem F, Tahir A, et al. Expression of hormone receptors and human epidermal growth factor2/Neu in female breast cancer patients. Kuwait J Sci. 2024 Oct;51(4):100270.
- Jung M, Song SG, Cho SI, Shin S, Lee T, Jung W, et al. Augmented interpretation of HER2, ER, and PR in breast cancer by artificial intelligence analyzer: enhancing interobserver agreement through a reader study of 201 cases. Breast Cancer Res. 2024;26(1):31. 10.1186/s13058-024-01784-y.
- Di Cosimo S, Baselga J. Management of breast cancer with targeted agents: Importance of heterogenicity. Nat Rev Clin Oncol. 2010 Mar;7(3):139–47.
- Giordano S, Petrelli A. From single- to multi-target drugs in cancer therapy: When aspecificity becomes an advantage. Curr Med Chem. 2008 Feb;15(5):422–32.
- Thoppil RJ. Terpenoids as potential chemopreventive and therapeutic agents in liver cancer. WJH. 2011;3(9):228.
- Fridlender M, Kapulnik Y, Koltai H. Plant derived substances with anti-cancer activity: From folklore to practice. Front Plant Sci. 2015 Oct;6:799.
- Abate L, Tadesse MG, Bachheti A, Bachheti RK. Traditional and phytochemical bases of herbs, shrubs, climbers, and trees from Ethiopia for their anticancer response. BioMed Res Int. 2022 Feb;2022:e1589877.
- George BP, Chandran R, Abrahamse H. Role of phytochemicals in cancer chemoprevention: Insights. Antioxidants (Basel). 2021 Sep;10(9):1455.
- Abiri R, Atabaki N, Sanusi R, Malik S, Abiri R, Safa P, et al. New insights into the biological properties of eucalyptus-derived essential oil: A promising green anti-cancer drug. Food Rev Int. 2021;38(sup1):598–633.
- Bhalla Y, Gupta VK, Jaitak V. Anticancer activity of essential oils: A review. J Sci Food Agric. 2013 Dec;93(15):3643–53.
- Kumar S, Singh B, Singh R. Catharanthus roseus (L.) G. Don: A review of its ethnobotany, phytochemistry, ethnopharmacology and toxicities. J Ethnopharmacol. 2022 Feb;284:114647.
- Lawal OA, Ogunwande IA, Ibirogba AE, Layode OM, Opoku AR. Chemical constituents of essential oils from Catharanthus roseus (L.) G. Don grown in Nigeria. J Essent Oil Bear Plants. 2015 Jan;18(1):57–63.
- Lamichhane S, Rai RP, Khatri A, Adhikari R, Shrestha BG, Shrestha SK. Screening of phytochemicals as potential anti-breast cancer agents targeting HER2: An in-silico approach. J Biomol Struct Dyn. 2023;41(3):897–911. 10.1080/07391102.2021.2014972.
- Das S, Sharangi AB. Madagascar periwinkle (Catharanthus roseus L.): Diverse medicinal and therapeutic benefits to humankind. J Pharmacogn Phytochem. 2017;6(5):1695–701.
- Mendie LE, Hemalatha S. Molecular docking of phytochemicals targeting GFRs as therapeutic sites for cancer: An in silico study. Appl Biochem Biotechnol. 2022;194(1):215–31.
- Di Martile M, Garzoli S, Sabatino M, Valentini E, D’Aguanno S, Ragno R, et al. Antitumor effect of Melaleuca alternifolia essential oil and its main component terpinen-4-ol in combination with target therapy in melanoma models. Cell Death Discov. 2021 May;7(1):1–13.
- Muhseen ZT, Li G. Promising terpenes as natural antagonists of cancer: An in-silico approach. Molecules. 2020 Jan;25(1):155.
- Nayila I, Sharif S, Shahzad Lodhi M, Ur Rehman MF, Aman F. Synthesis, characterization and anti-breast cancer potential of an incensole acetate nanoemulsion from Catharanthus roseus essential oil; in silico, in vitro, and in vivo study. RSC Adv. 2023;13(46):32335–62.
- Mustapa MA, Guswenrivo I, Zuhrotun A, Ikram NKK, Muchtaridi M. Anti-breast cancer activity of essential oil: A systematic review. Appl Sci. 2022 Jan;12(24):12738.
- Salehi F, Jamali T, Kavoosi G, Ardestani SK, Vahdati SN. Stabilization of Zataria essential oil with pectin-based nanoemulsion for enhanced cytotoxicity in monolayer and spheroid drug-resistant breast cancer cell cultures and deciphering its binding mode with gDNA. Int J Biol Macromol. 2020 Dec;164:3645–55.
- Li K, Du Y, Li L, Wei DQ. Bioinformatics approaches for anti-cancer drug discovery. Curr Drug Targets. 2020;21(1):3–17. 10.2174/1389450120666190923162203.
- Jha V, Devkar S, Gharat K, Kasbe S, Matharoo DK, Pendse S, et al. Screening of phytochemicals as potential inhibitors of breast cancer using structure based multitargeted molecular docking analysis. Phytomed Plus. 2022 May;2(2):100227.
- Dutta S, Kharkar PS, Sahu NU, Khanna A. Molecular docking prediction and in vitro studies elucidate anti-cancer activity of phytoestrogens. Life Sci. 2017 Sep;185:73–84.
- Conde-Hernández LA, Espinosa-Victoria JR, Trejo A, Guerrero-Beltrán JÁ. CO2-supercritical extraction, hydrodistillation and steam distillation of essential oil of rosemary (Rosmarinus officinalis). J Food Eng. 2017 May;200:81–6.
- Furuhashi T, Okuda K. Application of GC/MS soft ionization for isomeric biological compound analysis. Crit Rev Anal Chem. 2017 Sep;47(5):438–53.
- Scribd [Internet]. [cited 2023 Sep 19]. ADAMS - Identification of essential oil components by GC-MS PDF | PDF | Mass Spectrometry | Gas Chromatography. https://www.scribd.com/document/402371180/ADAMS-Identification-of-Essential-Oil-Components-by-GC-MS-pdf.
- Boyles F, Deane CM, Morris GM. Learning from the ligand: Using ligand-based features to improve binding affinity prediction. Bioinformatics. 2020 Feb;36(3):758–64.
- Trott O, Olson AJ. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem. 2010;31(2):455–61.
- Guan L, Yang H, Cai Y, Sun L, Di P, Li W, et al. ADMET-score – a comprehensive scoring function for evaluation of chemical drug-likeness. Medchemcomm. 2018 Nov;10(1):148–57. Electronic supplementary information (ESI) available. See doi:10.1039/c8md00472b.
- Bhowmik D, Nandi R, Jagadeesan R, Kumar N, Prakash A, Kumar D. Identification of potential inhibitors against SARS-CoV-2 by targeting proteins responsible for envelope formation and virion assembly using docking based virtual screening, and pharmacokinetics approaches. Infect Genet Evol. 2020 Oct;84:104451.
- Daddam JR, Sreenivasulu B, Umamahesh K, Peddanna K, Rao DM. In silico studies on anti-stress compounds of ethanolic root extract of Hemidesmus indicus L. Curr Pharm Biotechnol. 2020 May;21(6):502–15.
- Duran T, Minatovicz B, Bai J, Shin D, Mohammadiarani H, Chaudhuri B. Molecular dynamics simulation to uncover the mechanisms of protein instability during freezing. J Pharm Sci. 2021 Jun;110(6):2457–71.
- Sousa da Silva AW, Vranken WF. ACPYPE - AnteChamber PYthon Parser interfacE. BMC Res Notes. 2012 Jul;5(1):367.
- Arunasree KM. Anti-proliferative effects of carvacrol on a human metastatic breast cancer cell line, MDA-MB 231. Phytomedicine. 2010 Jul;17(8):581–8.
- Adan A, Kiraz Y, Baran Y. Cell proliferation and cytotoxicity assays. Curr Pharm Biotechnol. 2016;17(14):1213–21.
- Ourzeddine W, D’Ambola M, Malafronte N, León F, Brouard I, Benayache F, et al. A new Δ-2-carene-β-D-glucopyranoside from fagonia longispina. Nat Prod Commun. 2017 Sep;12(9):1934578X1701200901.
- Aćimović MG, Pavlović SĐ, Varga AO, Filipović VM, Cvetković MT, Stanković JM, et al. Chemical composition and antibacterial activity of Angelica archangelica root essential oil. Nat Product Commun. 2017 Feb;12(2):1934578X1701200216.
- Moussaieff A, Shein NA, Tsenter J, Grigoriadis S, Simeonidou C, Alexandrovich AG, et al. Incensole acetate: A novel neuroprotective agent isolated from Boswellia Carterii. J Cereb Blood Flow Metab. 2008 Jul;28(7):1341–52.
- Ayoub NA, Eldahshan OA, Singab ANB, Al-Azizi MM. Chemical composition of essential oil from doum fruits Hyphaene thebaica (Palmae). J Essent Oil Bear Plants. 2011 Jan;14(2):245–9.
- Amaro RE, Baudry J, Chodera J, Demir Ö, McCammon JA, Miao Y, et al. Ensemble docking in drug discovery. Biophys J. 2018 May;114(10):2271–8.
- De Vivo M, Masetti M, Bottegoni G, Cavalli A. Role of molecular dynamics and related methods in drug discovery. J Med Chem. 2016 May;59(9):4035–61.
- Mehranfar F, Bordbar AK, Parastar H. A combined spectroscopic, molecular docking and molecular dynamic simulation study on the interaction of quercetin with β-casein nanoparticles. J Photochem Photobiol B: Biol. 2013 Oct;127:100–7.
- Sahihi M, Ghayeb Y. An investigation of molecular dynamics simulation and molecular docking: interaction of citrus flavonoids and bovine β-lactoglobulin in focus. Comput Biol Med. 2014 Aug;51:44–50.
- Gurung AB, Ali MA, Lee J, Farah MA, Al-Anazi KM. Identification of potential SARS-CoV-2 entry inhibitors by targeting the interface region between the spike RBD and human ACE2. J Infect Public Health. 2021 Feb;14(2):227–37.
- Desai AG, Qazi GN, Ganju RK, El-Tamer M, Singh J, Saxena AK, et al. Medicinal plants and cancer chemoprevention. Curr Drug Metab. 2008 Sep;9(7):581–91.
- Greay SJ, Hammer KA. Recent developments in the bioactivity of mono- and diterpenes: Anticancer and antimicrobial activity. Phytochem Rev. 2015 Feb;14(1):1–6.
- Nayila I, Sharif S, Lodhi MS, Ullah R, Alotaibi A, Maqbool T. Targeting the WWP1 gene with incensole acetate nanoemulsion: A novel therapeutic strategy for breast cancer. S Afr J Bot. 2024 Sep;172:415–29.
- Purawarga Matada GS, Dhiwar PS, Abbas N, Singh E, Ghara A, Das A, et al. Molecular docking and molecular dynamic studies: screening of phytochemicals against EGFR, HER2, estrogen and NF-KB receptors for their potential use in breast cancer. J Biomol Struct Dyn. 2022 Sep;40(13):6183–92.
- Rasul HO, Aziz BK, Ghafour DD, Kivrak A. In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer. J Mol Model. 2021 Dec;28(1):17.
- Bhattacharjee A, Hossain MU, Chowdhury ZM, Rahman SMA, Bhuyan ZA, Salimullah MD, et al. Insight of druggable cannabinoids against estrogen receptor β in breast cancer. J Biomol Struct Dyn. 2021 Mar;39(5):1688–97.
- Ponnan P, Gupta S, Chopra M, Tandon R, Baghel AS, Gupta G, et al. 2D-QSAR, docking studies, and in silico ADMET prediction of polyphenolic acetates as substrates for protein acetyltransferase function of glutamine synthetase of Mycobacterium tuberculosis. Int Sch Res Not. 2013 Feb;2013:e373516.
- Nayila I, Sharif S, Shahzad Lodhi M, Ullah R, Alotaibi A, Maqbool T, et al. Formulation, characterization and evaluation of anti-breast cancer activity of 2-carene nanoemulsion; in silico, in vitro and in vivo study. Arab J Chem. 2024 Sep;17(9):105937.
- Opo FADM, Rahman MM, Ahammad F, Ahmed I, Bhuiyan MA, Asiri AM. Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein. Sci Rep. 2021 Feb;11(1):4049.
- Mukhametov A, Raevsky OA. On the mechanism of substrate/non-substrate recognition by P-glycoprotein. J Mol Graph Model. 2017 Jan;71:227–32.
- Shen T, Tai K, Henchman RH, McCammon JA. Molecular dynamics of acetylcholinesterase. Acc Chem Res. 2002;35(6):332–40.