Computational Docking and in Vitro Validation of Anti-Obesity and Antioxidant Activities of Hydroethanolic Extract of Psidium Guajava Leaf


Authors : G. Kinnera Ratna Sri; M. Ganga Raju; N V L Suvarchala Reddy V; Devika S.; G V Raghu Vamsi; G. Suprasanna; T. Astha Lakshmi

Volume/Issue : Volume 10 - 2025, Issue 5 - May


Google Scholar : https://tinyurl.com/yudhx65r

DOI : https://doi.org/10.38124/ijisrt/25may2327

Note : A published paper may take 4-5 working days from the publication date to appear in PlumX Metrics, Semantic Scholar, and ResearchGate.


Abstract : Obesity is a chronic health condition linked to various metabolic disorders, necessitating effective treatment strategies beyond lifestyle modifications. One promising approach involves inhibiting digestive enzymes to reduce fat and carbohydrate absorption. In this study, we evaluated the anti-obesity potential of Hydro-ethanolic extract of Psidium guajava leaves (HEPG) using in vitro and in silico methods. Phytochemical screening confirmed the presence of flavonoids, phenolic compounds, and other bioactive constituents, with quantified flavonoid and phenolic contents of 127 μg QE/g of HEPG and 168 μg GE/g of HEPG respectively. thin coating Gallic acid was identified as a phenol and quercetin as a flavonoid in HEPG by chromatographic analysis. Antioxidant assays demonstrated significant hydroxyl radical scavenging (IC50: 214 μg/mL) and ferrous reducing activity (IC50: 206 μg/mL). Enzyme inhibition studies revealed notable lipase (IC50:155 μg/mL) and α-amylase (IC50: 157 μg/mL) inhibitory activities, comparable to standard orlistat and acarbose. In silico molecular docking studies further supported these findings, showing strong binding affinities of flavonoids and gallic acid to fat mass and obesity-associated protein (PDB ID: 3LFM), with glide scores close to that of orlistat (-11.6). Hence, our findings suggest that HEPG possesses significant anti-obesity potential, likely due to its flavonoid and phenolic content, making it a promising natural alternative for obesity management.

Keywords : Flavonoids, Phenols, Α-Amylase, Lipase, Anti-Obesity, Molecular Docking.

References :

  1. C. J. Smith, T. A. Perfetti, A. W. Hayes, and S. C. Berry, “Obesity as a source of endogenous compounds associated with chronic disease: a review,” Toxicol. Sci., vol. 175, no. 2, pp. 149–155, Jun 2020.
  2. World Health Organization, “Obesity and overweight,” WHO,2016.[Online].https://www.who.int/newsroom/factsheets/detail/obesity-and-overweight
  3. R. Ahirwar and P. R. Mondal, “Prevalence of obesity in India: A systematic review,” Diabetes Metab. Syndr. Clin. Res. Rev., vol. 13, no. 1, pp. 318–321, Jan 2019.
  4. Mechanick, R. Pessah-Pollack, P. Camacho, R. Correa, M. K. Figaro, J. R. Garber, S. Jasim, K. M. Pantalone, D. Trence, and S. Upala, “American Association of Clinical Endocrinologists and American College of Endocrinology protocol for standardized production of clinical practice guidelines, algorithms, and checklists–2017 update,” Endocr. Pract., vol. 23, no. 8, pp. 1006–1021, Aug 2017.
  5. W. Sun, M. H. Shahrajabian, and Q. Cheng, “Natural dietary and medicinal plants with anti-obesity therapeutics activities for treatment and prevention of obesity during lock down and in post COVID-19 era,” Appl. Sci., vol. 11, no. 17, p. 7889, Aug 2021.
  6. Raval and T. Ganatra, “Basics, types and applications of molecular docking: a review,” Int. J. Compr. Adv. Pharmacol., vol. 7, no. 1, pp. 12–16, Mar 2022.
  7. P. Bulugahapitiya, S. Kokilananthan, H. Manawadu, and C. S. Gangabadage, “Phytochemistry and medicinal properties of Psidium guajava L. leaves: A review,” Plant Sci. Today, vol. 8, no. 4, pp. 963–971, Dec 2021.
  8. T. Rufino, V. M. Costa, F. Carvalho, and E. Fernandes, “Flavonoids as anti-obesity agents: A review,” Med. Res. Rev., vol. 41, no. 1, pp. 556–585, Jan 2021.
  9. D. M. Joshi, S. S. Pathak, S. Banmare, and S. S. Bhaisare, “Review of phytochemicals present in Psidium guajava plant and its mechanism of action on medicinal activities,” Cureus, vol. 15, no. 10, Oct 2023.
  10. T. Agbor‐Egbe and J. E. Rickard, “Identification of phenolic compounds in edible aroids,” J. Sci. Food Agric., vol. 51, no. 2, pp. 215–221, 1990.
  11. Samak, R. P. Shenoy, S. M. Manjunatha, and K. S. Vinayak, “Superoxide and hydroxyl radical scavenging actions of botanical extracts of Wagatea spicata,” Food Chem., vol. 115, no. 2, pp. 631–634, Jul 2009.
  12. S. L. Ong, S. U. Paneerchelvan, H. Y. Lai, and N. K. Rao, “In vitro lipase inhibitory effect of thirty two selected plants in Malaysia,” Asian J. Pharm. Clin. Res., vol. 7, no. 2, pp. 19–24, 2014.
  13. O. Unuofin, G. A. Otunola, and A. J. Afolayan, “In vitro α-amylase, α-glucosidase, lipase inhibitory and cytotoxic activities of tuber extracts of Kedrostis africana (L.) Cogn,” Heliyon, vol. 4, no. 9, Sep 2018.
  14. S. A. Muhammad and N. Fatima, “In silico analysis and molecular docking studies of potential angiotensin-converting enzyme inhibitor using quercetin glycosides,” Pharmacogn. Mag., vol. 11, Suppl. 1, pp. S123–S123, May 2015.
  15. R. Shaikh and M. Patil, “Qualitative tests for preliminary phytochemical screening: An overview,” Int. J. Chem. Stud., vol. 8, no. 2, pp. 603–608, Mar 2020.
  16. Sowmya and D. Anandhi, “Quantification of total phenolics, flavonoids and evaluation of in vitro free radical scavenging activities in Psidium guajava L.,” Indian J. Pharm. Sci., vol. 82, no. 4, Jun 2020.
  17. S. A. Patil, P. S. Salve, R. S. Phatak, and N. D. Chivate, “Quantitative estimation of total phenolic, total flavonoid content and assessment of in-vitro antioxidant capacity of Psidium guajava leaves extracts,” Res. J. Pharm. Technol., vol. 16, no. 3, pp. 1028–1032, 2023.
  18. T. Mabry, K. R. Markham, and M. B. Thomas, The Systematic Identification of Flavonoids, Springer Sci. & Bus. Media, Dec. 2012.
  19. Berker, K. Güçlü, B. Demirata, and R. Apak, “A novel antioxidant assay of ferric reducing capacity measurement using ferrozine as the colour forming complexation reagent,” Anal. Methods, vol. 2, no. 11, pp. 1770–1778, 2010.
  20. Dalamaga, G. S. Christodoulatos, I. Karampela, N. Vallianou, and C. M. Apovian, “Understanding the co-epidemic of obesity and COVID-19: current evidence, comparison with previous epidemics, mechanisms, and preventive and therapeutic perspectives,” Curr. Obes. Rep., vol. 10, no. 3, pp. 214–243, Sep 2021.
  21. S. A. Tucci, E. J. Boyland, and J. C. Halford, “The role of lipid and carbohydrate digestive enzyme inhibitors in the management of obesity: a review of current and emerging therapeutic agents,” Diabetes Metab. Syndr. Obes. Targets Ther., vol. 3, pp. 125–143, May 2010.
  22. Hossain, A. Abdal Dayem, J. Han, Y. Yin, K. Kim, S. Kumar Saha, G. M. Yang, H. Y. Choi, and S. G. Cho, “Molecular mechanisms of the anti-obesity and anti-diabetic properties of flavonoids,” Int. J. Mol. Sci., vol. 17, no. 4, p. 569, Apr 2016.
  23. R. N. Venkatachalam, K. Singh, and T. Marar, “Phytochemical screening in vitro antioxidant activity of Psidium guajava,” Free Radic. Antioxid., vol. 2, no. 1, pp. 31–36, Jan 2012.
  24. Singh, T. Thrimawithana, R. Shukla, and B. Adhikari, “Inhibition of enzymes associated with obesity by the polyphenol-rich extracts of Hibiscus sabdariffa,” Food Biosci., vol. 50, p. 101992, Dec 2022.
  25. Elebeedy, A. Ghanem, A. Saleh, M. H. Ibrahim, O. A. Kamaly, M. A. Abourehab, M. A. Ali, A. I. Abd El Maksoud, M. A. El Hassab, and W. M. Eldehna, “In vivo and in silico investigation of the anti-obesity effects of Lactiplantibacillus plantarum combined with chia seeds, green tea, and chitosan in alleviating hyperlipidemia and inflammation,” Int. J. Mol. Sci., vol. 23, no. 20, p. 12200, Oct 2022.

Obesity is a chronic health condition linked to various metabolic disorders, necessitating effective treatment strategies beyond lifestyle modifications. One promising approach involves inhibiting digestive enzymes to reduce fat and carbohydrate absorption. In this study, we evaluated the anti-obesity potential of Hydro-ethanolic extract of Psidium guajava leaves (HEPG) using in vitro and in silico methods. Phytochemical screening confirmed the presence of flavonoids, phenolic compounds, and other bioactive constituents, with quantified flavonoid and phenolic contents of 127 μg QE/g of HEPG and 168 μg GE/g of HEPG respectively. thin coating Gallic acid was identified as a phenol and quercetin as a flavonoid in HEPG by chromatographic analysis. Antioxidant assays demonstrated significant hydroxyl radical scavenging (IC50: 214 μg/mL) and ferrous reducing activity (IC50: 206 μg/mL). Enzyme inhibition studies revealed notable lipase (IC50:155 μg/mL) and α-amylase (IC50: 157 μg/mL) inhibitory activities, comparable to standard orlistat and acarbose. In silico molecular docking studies further supported these findings, showing strong binding affinities of flavonoids and gallic acid to fat mass and obesity-associated protein (PDB ID: 3LFM), with glide scores close to that of orlistat (-11.6). Hence, our findings suggest that HEPG possesses significant anti-obesity potential, likely due to its flavonoid and phenolic content, making it a promising natural alternative for obesity management.

Keywords : Flavonoids, Phenols, Α-Amylase, Lipase, Anti-Obesity, Molecular Docking.

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