GC-MS ANALYSIS AND IN SILICO ANTI-CANCER STUDIES OF BIO-ACTIVE COMPOUNDS FROM ETHANOLIC EXTRACTS OF INDIGOFERA CORDIFOLIA AND MAYTENUS EMARGINATA
DOI:
https://doi.org/10.22159/ajpcr.2026v19i3.56601Keywords:
Indigofera cordifolia, Maytenus emarginata,, Gas chromatography-mass spectrometry, Molecular docking studies, Cancer,, Protein kinasesAbstract
Objective: The present study focuses on identifying bioactive compounds from the ethanolic extraction of Indigofera cordifolia and Maytenus emarginata using gas chromatography-mass spectrometry (GC-MS) analysis. In addition, the study evaluates the phytochemical constituents present in these extracts and explores their potential anticancer activity through in silico analysis, including pharmacokinetic evaluation, molecular docking, and molecular dynamics (MD) simulation.
Methods: Phytochemical screening was performed to detect flavonoids, phenolic compounds, triterpenoids, tannins, saponins, amino acids, proteins, steroids, and carbohydrates in the ethanolic extracts. GC-MS analysis was conducted to identify bioactive compounds in the ethanolic extract of M. emarginata (EEME) and I. cordifolia (EEIC). In silico analysis included pharmacokinetic evaluation, molecular docking, and MD simulation to predict the anticancer potential of the identified compounds. All phytochemicals were docked against the protein kinase (1DI8), which plays a crucial role in cancer progression.
Results: GC-MS analysis revealed 14 bioactive compounds in EEME and 11 in EEIC. Molecular docking demonstrated promising interactions, with a maximum binding score of −8.6 kCal/mol. The ligand-protein complexes exhibited stable conditions in MD simulations, supporting their potential anticancer activity.
Conclusion: The study suggests that EEME and EEIC contain bioactive compounds with promising anticancer properties. The comprehensive in silico analysis indicates their potential as therapeutic agents, supporting further in vitro and in vivo studies for drug development. These findings highlight the significance of M. emarginata and I. cordifolia as potential sources of novel anticancer drugs.
Downloads
References
1. Zeb MA, Rahman TU, Sajid M, Xiao W, Musharraf SG, Bibi S, et al. GC-MS analysis and in silico approaches of Indigofera heterantha root oil chemical constituents. Compounds. 2021;1(3):116-24. doi: 10.3390/ compounds1030010
2. Gomathi D, Kalaiselvi M, Ravikumar G, Devaki K, Uma C. GC-MS analysis of bioactive compounds from the whole plant ethanolic extract of Evolvulus alsinoides (L.) L. J Food Sci Technol. 2015 Feb;52(2):1212-7. doi: 10.1007/s13197-013-1105-9, PMID 25694742
3. Yuan H, Ma Q, Ye L, Piao G. The traditional medicine and modern medicine from natural products. Molecules. 2016 May;21(5):559. doi: 10.3390/molecules21050559, PMID 27136524
4. Khatnal P, Verma RK, Sharma MK. GC-MS analysis of phytochemical compounds present in the leaf extracts of plant Maytenus emarginata. J Sci Innov Nat Earth. 2025;5(1):48-50. doi: 10.59436/ jsiane.297.2583-2093
5. Anand U, Jacobo-Herrera N, Altemimi A, Lakhssassi N. A comprehensive review on medicinal plants as antimicrobial therapeutics: Potential avenues of biocompatible drug discovery. Metabolites. 2019 Aug;9(11):258. doi: 10.3390/metabo9110258, PMID 31683833
6. Jonnalagadda B, Arockiasamy S, Vetrivel U, Abhinand PA. In silico docking of phytocompounds to identify potent inhibitors of signaling pathways involved in prostate cancer. J Biomol Struct Dyn. 2021 Sep;39(14):5182-208. doi: 10.1080/07391102.2020.1785944, PMID 32643549.
7. Malongane F, McGaw LJ, Mudau FN. The synergistic potential of various teas, herbs and therapeutic drugs in health improvement: A review. J Sci Food Agric. 2017 Dec;97(14):4679-89. doi: 10.1002/ jsfa.8472, PMID 28585285
8. Keskes H, Belhadj S, Jlail L, El Feki A, Damak M, Sayadi S, et al. LC-MS-MS and GC-MS analyses of biologically active extracts and fractions from Tunisian Juniperus phoenicea leaves. Pharm Biol. 2017 Jan;55(1):88-95. doi: 10.1080/13880209.2016.1230139, PMID 27925471.
9. Yadav R, Khare RK, Singhal A. Qualitative phytochemical screening of some selected medicinal plants of Shivpuri District (MP). Int J Life Sci Sci Res. 2017 Jun;3(6):844-7.
10. Juszczak AM, Zovko-Končić M, Tomczyk M. Recent trends in the application of chromatographic techniques in the analysis of luteolin and its derivatives. Biomolecules. 2019 Nov;9(11):731. doi: 10.3390/ biom9110731, PMID 31726801
11. Satapute P, Murali KP, Kurjogi M, Jogaiah S. Physiological adaptation and spectral annotation of arsenic and cadmium heavy metal-resistant and susceptible strain Pseudomonas taiwanensis. Environ Pollut. 2019 Sep;251:555-63.
12. Fan S, Chang J, Zong Y, Hu G, Jia J. GC-MS analysis of the composition of the essential oil from Dendranthema indicum Var. Aromaticum using three extraction methods and two columns. Molecules. 2018 Mar;23(3):576. doi: 10.3390/molecules23030576, PMID 29510531.
13. Sirisha K, Bikshapathi D, Achaiah G, Reddy VM. Synthesis, antibacterial and antimycobacterial activities of some new 4-aryl/heteroaryl-2,6- dimethyl-3,5-bis-N-(aryl)-carbamoyl-1,4-dihydropyridines. Eur J Med Chem. 2011;46(5):1564-71. doi: 10.1016/j.ejmech.2011.02.003, PMID 21382653
14. Bhandari DC, Sen DN. Agro-ecosystem analysis of the Indian arid zone I. Indigofera cordifolia Heyne ex Roth. as a weed. Agro-Ecosyst. 1979 Sep;5(3):257-62. doi: 10.1016/0304-3746(79)90005-2
15. McKenna MJ, Simmons MP, Bacon CD, Lombardi JA. Delimitation of the segregate genera of Maytenus s.I. (Celastraceae) based on morphological and molecular characters. Syst Bot. 2011 Oct;36(4):922-32. doi: 10.1600/036364411X604930
16. Biral L, Simmons MP, Smidt EC, Tembrock LR, Bolson M, Archer RH, et al. Systematics of New World Maytenus (Celastraceae) and a new delimitation of the genus. Syst Bot. 2017 Dec;42(4):680-93. doi: 10.1600/036364417X696456
17. Sasidharan S, Chen Y, Saravanan D, Sundram KM, Yoga Latha L. Extraction, isolation and characterization of bioactive compounds from plants’ extracts. Afr J Tradit Complement Altern Med. 2011;8(1):1-10. doi: 10.4314/ajtcam.v8i1.60483, PMID 22238476, PMCID PMC3218439
18. Ramaswamy R, Srikanth J, Reddy CU. Comparative study of in silico and in vitro anticancer activity of traditional Indian medicinal plants-a reverse pharmacological approach. Int J Curr Pharm Res. 2017 Jul;9(4):42-6. doi: 10.22159/ijcpr.2017v9i4.20761
19. Mahalekshmi V, Balakrishnan N, Ajay Kumar TV, Parthasarathy V. In silico molecular screening and docking approaches on antineoplastic agent-irinotecan towards the marker proteins of colon cancer. Int J Appl Pharm. 2023 Sep;15(5):84-92. doi: 10.22159/ijap.2023v15i5.48523
20. Imam SS. Topical formulation constituted with transferosomes for the treatment of non-melanoma skin cancer. Asian J Pharm Clin Res. 2023 May;16(5):27-32. doi: 10.22159/ajpcr.2023.v16i5.47033
21. Giri S, Ankali S, Pavani M, Binorkar SV, Keshamma E, Kolgi RR, et al. Anti-inflammatory, anticancer and phytochemical potential of Indigofera cordifolia various extracts. Afr. M. J Biomed Sci. 2024;6:5419-29. doi: 10.33472/AFJBS.6.6.2024.5419-5429
22. Mishra DN, Gomare KS, Sheelwant SV. GC-MS analysis and phytochemical screening of Indigofera tinctoria (Linn.) Leaf extract characterizing its medicinal use. Int J Ayurvedic Med. 2020;11(2):289-99. doi: 10.47552/ijam.v11i2.1540
23. Hasegawa M, Nishigaki N, Washio Y, Kano K, Harris PA, Sato H, et al. Discovery of novel benzimidazoles as potent inhibitors of TIE-2 and VEGFR-2 tyrosine kinase receptors. J Med Chem. 2007;50(18):4453-70. doi: 10.1021/jm0611051, PMID 17676829
24. Velaparthi U, Wittman M, Liu P, Stoffan K, Zimmermann K, Sang X, et al. Discovery and initial SAR of 3-(1H-benzo[d]imidazol-2- yl)pyridin-2(1H)-ones as inhibitors of insulin-like growth factor
1-receptor (IGF-1R). Bioorg Med Chem Lett. 2007 Apr;17(8):2317-21. doi: 10.1016/j.bmcl.2007.01.102, PMID 17317169
25. Beltran-Garcia MJ, Estarron-Espinosa M, Ogura T. Volatile compounds secreted by Pleurotus ostreatus and their antibacterial activities. J Agric Food Chem. 1997 Oct;45(10):4049-52. doi: 10.1021/jf960876i
26. Hadni H, Elhallaoui M. 2D and 3D-QSAR, molecular docking and ADMET properties in silico studies of azaaurones as antimalarial agents. New J Chem. 2020 Aug;44(16):6553-65. doi: 10.1039/ C9nj05767f
27. Adnan M, Chy MN, Kama AT, Azad MO, Chowdhury KA, Kabir MS, et al. Comparative study of Piper sylvaticum. Leaves and stems for anxiolytic and antioxidant properties through in vivo, in vitro, and in silico approaches. Biomedicines. 2020 Apr;8(4):68.
28. Al Mahmud Z, Emran TB, Qais N, Bachar SC, Sarker M, Uddin MM. Evaluation of analgesic, anti-inflammatory, thrombolytic and hepatoprotective activities of roots of Premna esculenta (Roxb). J Basic Clin Physiol Pharmacol. 2016 Feb;27(1):63-70. doi: 10.1515/ jbcpp-2015-0056, PMID 26457773.
29. Rahman MS, Sultan RA, Emran TB. Evaluation of the anti-diarrheal activity of methanol extract and its fractions of Urena sinuata L. (Borss) leaves. J Appl Pharm Sci. 2016 Apr;6(4):56-60.
30. Emran TB, Rahman MA, Uddin MM, Rahman MM, Uddin MZ, Dash R, et al. Effects of organic extracts and their different fractions of five Bangladeshi plants on in vitro thrombolysis. BMC Complement Altern Med. 2015 Sep;15:128. doi: 10.1186/s12906-015-0643-2, PMID 25902818
31. Adnan M, Chy MN, Kamal AT, Barlow JW, Faruque MO, Yang X, et al. Evaluation of anti-nociceptive and anti-inflammatory activities of the methanol extract of Holigarna caustica leaves. J Ethnopharmacol. 2019 Nov;236:401-11.
32. Kabir MS, Hossain MM, Kabir MI, Rahman MM, Hasanat A, Bin Emran TB, et al. Phytochemical screening, antioxidant, thrombolytic, alpha-amylase inhibition, and cytotoxic activities of ethanol extract of Steudnera colocasiifolia K. Koch leaves. J Young Pharm. 2016 Oct;8(4):391-7. doi: 10.5530/jyp.2016.4.15
33. Wink M. Modes of action of herbal medicines and plant secondary metabolites. Medicines (Basel). 2015 Sep;2(3):251-86. doi: 10.3390/ medicines2030251, PMID 28930211
34. Islam MS, Jahangir CA, Rahi MS, Hasan MM, Sajib SA, Hoque KM, et al. In-vivo antiproliferative activity of Morus latifolia leaf and bark extracts against Ehrlich’s ascites carcinoma. Toxicol Res. 2020 Jan;36(1):79-88. doi: 10.1007/s43188-019-00011-7, PMID 31998627
35. Rahi MS, Islam MS, Jerin I, Jahangir CA, Hasan MM, Hoque KM, et al. Differential expression of Bax-Bcl-2 and PARP-1 confirms apoptosis of EAC cells in Swiss albino mice by Morus laevigata. J Food Biochem. 2020 Dec;44(8):e13342. doi: 10.1111/jfbc.13342, PMID 32578902
36. Zengin G, Mahomoodally MF, Sinan KI, Sadeer N, Maggi F, Caprioli G, et al. Evaluation of chemical constituents and biological properties of two endemic Verbascum species. Process Biochem. 2021 May;108:110-20. doi: 10.1016/j.procbio.2021.06.007
37. Zhou W, Wang Y, Lu A, Zhang G. Systems pharmacology in small molecular drug discovery. Int J Mol Sci. 2016 Feb;17(2):246. doi: 10.3390/ijms17020246, PMID 26901192
38. Boyina HK, Geethakhrishnan SL, Panuganti S, Gangarapu K, Devarakonda KP, Bakshi V, et al. In silico and in vivo studies on quercetin as potential anti-Parkinson agent. Adv Exp Med Biol. 2020 Jul;1195:1-11. doi: 10.1007/978-3-030-32633-3_1, PMID 32468451
39. Yang D, Wang T, Long M, Li P. Quercetin: Its main pharmacological activity and potential application in clinical medicine. Oxid Med Cell Longev. 2020 Oct;2020:8825387. doi: 10.1155/2020/8825387, PMID 33488935
40. Wei H, Ruthenburg AJ, Bechis SK, Verdine GL. Nucleotide-dependent domain movement in the ATPase domain of a human type IIA DNA topoisomerase. J Biol Chem. 2005 Nov;280(44):37041-7. doi: 10.1074/ jbc.M506520200, PMID 16100112
41. Eldehna WM, Abo-Ashour MF, Ibrahim TM, Maher TJ, Abou- Seri SM. Design, molecular docking, and biological evaluation of new roscovitine analogues as CDK2 inhibitors. Bioorg Med Chem. 2015;23(16):5159-67.
Published
How to Cite
Issue
Section
Copyright (c) 2026 SANA SAYED, NAMRATHA J RISY
This work is licensed under a Creative Commons Attribution 4.0 International License.
The publication is licensed under CC By and is open access. Copyright is with author and allowed to retain publishing rights without restrictions.