In Silico Investigations and Potential Approaches of <i>Tectona grandis</i> via Targeting MMP-9 for Triple Negative Breast Cancer
DOI:
https://doi.org/10.26538/tjnpr/v8i8.18Keywords:
Triple Negative Breast Cancer, Tectona grandis, Quercetin, Matrix Metalloproteinase-9Abstract
The limited treatment options for triple-negative breast cancer are attributed to the absence of hormone receptor and human epidermal growth factor receptor 2 gene expression. There is a growing need to explore novel therapeutic drugs or combination therapies that can enhance the efficacy of Triple Negative Breast Cancer. Tectona grandis, with its antioxidant properties and potential health benefits, holds promise in cancer prevention and therapy. The objective of this research is to evaluate the potential of the bioactive substances of T. grandis as cancer drugs. The matrix metalloproteinase-9 structure was obtained from Protein Data Bank, while the substances derived from T. grandis were sourced from various existing studies and screened using PASS database, Lipinski’s rule of five, and Veber rule. The molecular docking was performed using PyRx and visualized using PyMOL. ProteinsPlus and LigPlus were used to visualize the interaction between protein and ligand in a diagram. Twelve active substances of T. grandis leaves (butyl acetate, 4-hydroxy-4-methyl-2-pentanone, glycerin monoacetate, glycerin diacetate, methyl decanoate, sinapic acid, gallic acid, ferulic acid, P-coumarate, cinnamic acid, vanillic acid, and quercetin) show potential as anticancer agents based on PASS screening from Lipinski's rule of five and Veber rule. Among these, quercetin (-10), gallic acid (-7.3), and ferulic acid (-7.3) demonstrate the lowest binding energies according to molecular docking. Notably, quercetin exhibits the most favorable activity potential in PASS screening for both anticarcinogenic (0.757/0.007) and antineoplastic especially against breast cancer (0.577/0.012). Quercetin demonstrated the highest potential to work as a Matrix Metalloproteinase-9 inhibitor
References
IARC Global Cancer Observatory. Cancer Today: Data visualization tools for exploring the global cancer burden in 2020. Vol. 23, World Health Organization. 2021. p.1–2. Available from: https://gco.iarc.fr/today/home
Borri F and Granaglia A. Pathology of triple negative breast cancer. Semin Cancer Biol. 2021;72:136–145.
Wahba HA and El-Hadaad HA. Current approaches in treatment of triple-negative breast cancer. Cancer Biol Med. 2015; 12:106–116.
Merdad A, Karim S, Schulten H, Dallol A, Buhmeida A, A-Thubaity F, Gari MA, Chaudhary A, Abuzenadah AM and Al-Qahtan MH. Expression of matrix metalloproteinases (MMPs) in primary human breast cancer: MMP-9 as a potential biomarker for cancer invasion and metastasis. Anticancer Res. 2014; 34:1355–1366.
Bauvois B. New facets of matrix metalloproteinases MMP-2 and MMP-9 as cell surface transducers: Outside-in signaling and relationship to tumor progression. Biochim Biophys Acta - Rev Cancer. 2012; 1825:29–36.
Wei Y, Pu X, Zhao L. Preclinical studies for the combination of paclitaxel and curcumin in cancer therapy (Review). Oncol Rep. 2017; 37:3159–166.
Ghareeb MA, Shoeb HA, Madkour HMF, Refaey LAG, Mohamed MAM, Saad AM. Antioxidant and Cytotoxic Activities of Tectona Grandis Linn. Leave. Int J Phytopharm. 2014; 5:143–157.
Kamsu GT, Djamen Chuisseu DP, Fodouop Chegaing SP, Laure Feudjio HB, Ndel Famen LC, Kodjio N, et al. Toxicological Profile of the Aqueous Extract of Tectona grandis L.F. (Verbenaceae) Leaves: A Medicinal Plant Used in the Treatment of Typhoid Fever in Traditional Cameroonian Medicine. J Toxicol. 2021;2021:1–10.
Suryanti V, Kusumaningsih T, Marliyana SD, Setyono HA, Trisnawati EW. Identification of active compounds and antioxidant activity of teak (Tectona grandis) leaves. Biodiversitas. 2020; 21:946–952.
Ghareeb MA, Hussein AH, Hassan MFM, Laila AR, Mona AM, Amal MS. Radical Scavenging Potential and Cytotoxic Activity of Phenolic Compounds from Tectona grandis Linn. Int J Phytopharm. 2014;7:486–97.
Murukan G, Kumara M. Comparison of phenolic acids and antioxidant activities of young and mature leaves of tectona grandis L F. Asian J Pharm Clin Res. 2018;11:60–6.
Nayeem N, Karvekar M. Analgesic and anti-inflammatory activity of the methanolic extract of the frontal leaves of Tectona grandis. Internet J Pharmacol. 2010;8:138–43.
Liang W, Shi J, Xia H, Wei X. A Novel Ruthenium-Fluvastatin Complex Downregulates SNCG Expression to Modulate Breast Carcinoma Cell Proliferation and Apoptosis via Activating the PI3K/Akt/mTOR/VEGF/MMP9 Pathway. Oxid Med Cell Longev. 2021;2021:1–34.
Yuan S, Chan HCS, Hu Z. Using PyMOL as a platform for computational drug design. Wiley Interdiscip Rev Comput Mol Sci. 2017; 7:1–10.
Chagas CM, Moss S, Alisaraie L. Drug metabolites and their effects on the development of adverse reactions: Revisiting Lipinski’s Rule of Five. Int J Pharm. 2018; 549:133–149.
Doak BC, Over B, Giordanetto F, Kihlberg J. Oral druggable space beyond the rule of 5: Insights from drugs and clinical candidates. Chem Biol. 2014; 21:1115–1142.
Barret R. Lipinski’s Rule of Five. In: Therapeutical Chemistry. 2018; 97–100 p.
Daina A, Michielin O, Zoete V. SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep. 2017; 7:1–13.
Ndombera FT, Maiyoh GKK, Tuei VC. Pharmacokinetic, Physicochemical and Medicinal Properties of N-glycoside Anti-cancer Agent More Potent than 2-Deoxy-D-Glucose in Lung Cancer Cells. J Pharm Pharmacol. 2019; 7:165–176.
Chinnasamy P and Arumugam R. In silico prediction of anticarcinogenic bioactivities of traditional anti-inflammatory plants used by tribal healers in Sathyamangalam wildlife Sanctuary, India. Egypt J Basic Appl Sci. 2018; 5:265–279.
Henrich S, Feierberg I, Wang T, Blomberg N, Wade RC. Comparative binding energy analysis for binding affinity and target selectivity prediction. Proteins Struct Funct Bioinform. 2010; 78:135–153.
Augoff K, Hryniewicz-Jankowska A, Tabola R, Stach K. MMP9: A Tough Target for Targeted Therapy for Cancer. Cancers (Basel). 2022; 14:1–28.
Stierand K, Rarey M. PoseView - molecular interaction patterns at a glance. J Cheminform. 2010; 2:50.
Stierand K, Rarey M. Consistent two-dimensional visualization of protein-ligand complex series. J Cheminform. 2011; 3:1–11.
Stierand K, Maaß PC, Rarey M. Molecular complexes at a glance: automated generation of two-dimensional complex diagrams. Bioinform. 2006; 22:1710–1716.
Patil R, Das S, Stanley A, Yadav L, Sudhakar A, Varma AK. Optimized hydrophobic interactions and hydrogen bonding at the target-ligand interface leads the pathways of Drug-Designing. PLoS One. 2010; 5:e12029.
Scapin G, Patel D, Arnold E. Multifaceted roles of crystallography in modern drug discovery. Springer. 2015; 1–240.
Chen D, Oezguen N, Urvil P, Ferguson C, Dann SM, Savidge TC. Regulation of protein-ligand binding affinity by hydrogen bond pairing. Sci Adv. 2016; 2:1–16.
Rollando Rollando, Eva Monica, Muhammad H.Afthoni1, Warsito Warsito, Masruri Masruri, Nashi Widodo3, Rahadian Zainul. in-vitro and in-silico Studies of a Phenylpropanoid Compound Isolated from Sterculia quadrifida Seeds and Its Inhibitory Effect on Matrix Metalloproteinase-9. Trop J Nat Prod Res. 2023; 7(7):3490-3495
Rollando R, Warsito W, Masruri M, Widodo W. Sterculia foetida Leaf Fraction Against Matrix Metalloproteinase-9 Protein and 4T1 Breast Cancer Cells: in-vitro and in-silico Studies. Trop J Nat Prod Res. 2021; 5(1):113–121.
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