ABSTRACT:
The phytoconstituents of Cynodon dactylon have been selected for this study to evaluate their anticancer potential against the cancer target receptor 6JXT by molecular docking. Based on literature, nine compounds representing flavonoids (vitexin, orientin, luteolin, apigenin, and levoepicatec), phytosterols (beta-sitosterols), and phenolic acids (ferulic acid, p-coumaric acid, and hydroquinone) have been selected. The lugs were obtained from PubChem, converted to PDBQT format, and their energy was minimised by PyRx Universal Force Field (UFF). Before docking, the 6JXT protein is manufactured by removing non-essential components and adding polar hydrogens to the mix. For docking, the AutoDock Vina tool was used in PyRx. The grid had a diameter of 60.68 Å × 78.43 Å × 25.0 Å and its centre was at the position of (x = –6.871, y = 62.152, z = 4.532). A nine-point exhaustiveness score was chosen. Orientin and vitexin showed the highest binding affinity (-9.2kcal/mol), followed by luteolin (-8.7) and beta-sitosterol (-8.9). Strong interactions were also observed between apigenin (-8.4) and levoepicatechin (-8.0), while the affinity for phenolic acid was less pronounced (-6.0 to -4.5). These findings suggest that the flavonoids found in C. dactylon may play an important role in its anti-tumour properties and should be further investigated as potential therapeutic agents.
Cite this article:
Ajay Kumar Verma, AKS Rawat. In silico Evaluation of Cynodon dactylon Phytoconstituents against Cancer target 6JXT: Molecular Docking-Based Insights into Anticancer Potential. Asian Journal of Research in Chemistry. 2025; 18(6):365-0. doi: 10.52711/0974-4150.2025.00056
Cite(Electronic):
Ajay Kumar Verma, AKS Rawat. In silico Evaluation of Cynodon dactylon Phytoconstituents against Cancer target 6JXT: Molecular Docking-Based Insights into Anticancer Potential. Asian Journal of Research in Chemistry. 2025; 18(6):365-0. doi: 10.52711/0974-4150.2025.00056 Available on: https://ajrconline.org/AbstractView.aspx?PID=2025-18-6-1
REFRENCES:
1. Boro A, Gunasekaran A, Dheivasikamani AJ, Arumugam VA, Al-Dhabi NA, Mariadhas VA, et al. Role of Medicinal Plants Against Lung Cancer. Harnessing Medicinal Plants in Cancer Prevention and Treatment: IGI Global; 2024. p. 216-38.
2. Li S. Development of image-based high-content screening (HCS) assays for novel cancer therapy. 2025.
3. Nag MK, Patel S, Panik R, Shrivastava S, Daharwal SJ, Singh MR, et al. Lung cancer targeting: a review. 2013; 6(11):1302-6.
4. Pandian R, Kumari LJRJoP, Technology. CT image for lung cancer identification. 2016; 9(12):2359-61.
5. Khadatkar DR, Rathore YJRJoE, Technology. An Efficient and Useful Hybrid Approach for Detection of Lung Cancer. 2011; 2(4): 199-202.
6. Khalil RG, Yassin NY, Ahmed NA, Ahmed OM. Natural Small Molecules and Their Anticancer Effects. Small Molecules for Cancer Treatment: Springer; 2025. p. 209-30.
7. Singh K, Prabhu A, Kaur NJCTiC. Advancements in AI for Protein Structure Prediction: Impact on Cancer Drug Discovery and Development: A Systematic Review. 2025; 5(1): E29504023345000.
8. Sawant R, Baghkar A, Jagtap S, Harad L, Chavan A, Khan NA, et al. A review on herbs in anticancer. 2018; 8(4):179-84.
9. Chunarkar-Patil P, Kaleem M, Mishra R, Ray S, Ahmad A, Verma D, et al. Anticancer drug discovery based on natural products: From computational approaches to clinical studies. 2024; 12(1):201.
10. Sharma B, Chauhan I, Pandey R, Tiwari RK, Kumar G, Singh GPJCDRR. Repositioning Drugs: A Computational Approach. 2025.
11. Sarkar B, Chakraborty S, Rakshit G, Singh RP. Fundamental approaches of drug discovery. Biochemical and Molecular Pharmacology in Drug Discovery: Elsevier; 2024. p. 251-82.
12. Méndez-Álvarez D, Herrera-Mayorga V, Juárez-Saldivar A, Paz-González AD, Ortiz-Pérez E, Bandyopadhyay D, et al. Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda. 2022:1-13.
13. Patial A, Kumar P, Dhiman A, Kumar PJRJoP, Phytochemistry. Herbal medicine is used in cancer treatment. 2023;15(1):33-8.
14. Ghouse MSJRJoP, Phytochemistry. An overview of plant-derived anticancer drugs. 2020; 12(4):235-44.
15. Balkrishna A, Sharma Y, Dabas S, Arya V, Dabas AJCB, Biophysics. Molecular mechanism of Cynodon dactylon phytosterols targeting MAPK3 and PARP1 to combat epithelial ovarian cancer: a multifaceted computational approach. 2024; 82(3): 2625-50.
16. Alam S, Chowdhury MNR, Hossain MA, Richi FT, Emon NU, Mohammad M, et al. Antifungal potentials of Asian plants: ethnobotanical insights and phytochemical investigations. 2025; 22(5): e202402867.
17. Kalimuthu AK, Pavadai P, Panneerselvam T, Babkiewicz E, Pijanowska J, Mrówka P, et al. Cytotoxic potential of bioactive compounds from Aspergillus flavus, an endophytic fungus isolated from Cynodon dactylon, against breast cancer: experimental and computational approach. 2022; 27(24): 8814.
18. Soares PR, Galhano C, Gabriel RJAfSD. Alternative methods to synthetic chemical control of Cynodon dactylon (L.) Pers. A systematic review. 2023; 43(4):51.
19. Jie Y, editor. Application of Cynodon Dactylon. Proceedings of the 4th International Conference on Culture, Design and Social Development (CDSD 2024); 2025: Springer Nature.
20. Khare S, Chatterjee T, Gupta S, Patel AJM. Analyzing Phytocompounds, Antioxidants, and In-Silico Molecular Docking of Plant-Derived Potential Andrographis paniculata Inhibitory Action to Manage Beta Thalassemia. 2024; 1(3):122-30.
21. Balkrishna A, Sharma Y, Dabas S, Arya V, Dabas A. Molecular Mechanism of Cynodon dactylon Phytosterols Targeting MAPK3 and PARP1 to Combat Epithelial Ovarian Cancer: A Multifaceted Computational Approach. Cell Biochemistry and Biophysics. 2024; 82(3):2625-50.
22. Kalimuthu AK, Parasuraman P, Panneerselvam T, Babkiewicz E, Pijanowska J, Mrowka P, et al. Cytotoxic potential of bioactive compounds from Aspergillus flavus, an endophytic fungus isolated from Cynodon dactylon: experimental and computational approach. 2022.
23. Wang X, Chen B, Xu D, Li Z, Liu H, Huang Z, et al. Molecular mechanism and pharmacokinetics of flavonoids in the treatment of resistant EGF receptor‐mutated non‐small‐cell lung cancer: A narrative review. 2021; 178(6):1388-406.
24. Tong WS. New Drug Combinations to Overcome Resistance to EGFR Targeted Therapy or Chemotherapy in Lung Cancer: The Chinese University of Hong Kong (Hong Kong); 2020.
25. Keflee RD, Leong KH, Ogawa S, Bignon J, Chan MC, Kong KWJBP. Overview of the multifaceted resistances toward EGFR-TKIs and new chemotherapeutic strategies in non-small cell lung cancer. 2022; 205:115262.
26. Scalvini L, Castelli R, La Monica S, Tiseo M, Alfieri RJBP. Fighting tertiary mutations in EGFR-driven lung cancers: current advances and future perspectives in medicinal chemistry. 2021; 190:114643.
27. Zhang T, Qu R, Chan S, Lai M, Tong L, Feng F, et al. Discovery of a novel third-generation EGFR inhibitor and identification of a potential combination strategy to overcome resistance. 2020; 19:1-15.
28. Singh LR, Singh RJAJPP. Screening of Therapeutic Pathways of Herbal Drug Ligands and Proteogenomic Analysis. 2021;8(4):17.
29. Pattanashetti L, Patil VS, Patil BMJIJoP, Pharmacology. In silico profiling of Cynodon dactylon L. Bioactives: Targeting Alzheimer’s pathways through network pharmacology, molecular docking, and ADMET analysis. 2025;69(1):63-76.
30. Egbuna C, Rudrapal M, Tijjani H. Phytochemistry, computational tools, and databases in drug discovery: Elsevier; 2022.
31. Amalraj S, Krupa J, Prabhu S, Murugan R, Raj MSA, Gurav S, et al. Exploring the phytochemical profile and therapeutic investigations on Moringa concanensis Nimmo pod husk extracts: An integrated in vitro and in silico approach. 2024; 58:103234.
32. Kumar N, Neerati PJIJoP. Section 1: 5: th: IUPHAR WCP-NP, 2019 INDIA. 2021;53(Suppl 1): S1-S191.
33. Ramli S, Wu YS, Batumalaie K, Guad RM, Choy KW, Kumar A, et al. Phytochemicals of Withania somnifera as a future promising drug against SARS-CoV-2: pharmacological role, molecular mechanism, molecular docking evaluation, and efficient delivery. 2023; 11(4): 1000.
34. Mishra SS, Sahu S, Mishra B, Sahu SNJRJoP, Technology. Computational Analysis of Azadirachta indica Plant Extracts Targeting Thymidylate Synthetase against Colon Cancer. 2025; 18(4): 1640-8.
35. Yousuf Z, Iman K, Iftikhar N, Mirza MUJBCT, Therapy. Structure-based virtual screening and molecular docking for the identification of potential multi-targeted inhibitors against breast cancer. 2017: 447-59.
36. Vlocskó RB, Apaydın S, Török B, Török M. The multitarget approach as a green tool in medicinal chemistry. Contemporary Chemical Approaches for Green and Sustainable Drugs: Elsevier; 2022. p. 457-92.
37. Kamunkar AK, Nischitha RJFG, Biology. Exploring endophytic fungi from Cynodon dactylon: GC–MS profiling and biological activity. 2025; 176:103959.
38. Sharma R, Duggal SJAJoRiC. Exploring Binding Affinities and Interactions of Benzimidazole Derivatives via AutoDock Molecular Docking Studies. 2025;18(3):123-8.
39. Pawar RP, Rohane SHJAJoRiC. Role of autodock vina in PyRx molecular docking. 2021;14(2):132-4.
40. Padmini R, Sitrarasi R, Razia MJRJoP, Technology. Molecular docking studies of bioactive compounds from Allium sativum against EML4-ALK receptor. 2017;10(11):3741-7.
41. Patil SD, Vinayak K, Anwar SJAJoRiC. Docking studies and synthesis of novel flavones screened for biological activities like anticancer and antioxidant activity. 2015; 8(6): 399-406.