Journal of PhytoPharmaceutical and Advanced Chemistry
Short Name: JPPAC• ISSN: 3139-9266• Peer-Reviewed Open Access
Functional Foods and Bioactive Compounds in Managing Type 2 Diabetes Through Nutrigenomics
Abstract
Type 2 diabetes mellitus (T2DM) represents a major global health challenge driven by insulin resistance, β-cell dysfunction, chronic inflammation, oxidative stress, and gut dysbiosis. This review explores the emerging role of nutrigenomics in T2DM management, focusing on how functional foods and their bioactive compounds modulate gene expression, epigenetic mechanisms, and metabolic pathways to improve glycemic control. Key bioactive compounds (including resveratrol, curcumin, quercetin, genistein, berberine, EGCG, and omega-3 PUFAs) exert pleiotropic effects through activation of AMPK and SIRT1, inhibition of NF-κB, modulation of DNA methylation and histone acetylation, regulation of miRNAs, and enhancement of gut microbiota-derived short-chain fatty acids (SCFAs) such as butyrate. These actions collectively improve insulin sensitivity, protect β-cells, reduce inflammation, and restore metabolic homeostasis. Clinical evidence from randomized controlled trials and meta-analyses demonstrates significant reductions in fasting blood glucose, HbA1c, and HOMA-IR, with some compounds (such as curcumin) showing preventive efficacy in prediabetes. Despite challenges related to bioavailability and inter-individual genetic variation, advances in precision nutrition, multi-omics profiling, and formulation technologies position functional foods as a sustainable, mechanism-based complement to conventional pharmacotherapy. This nutrigenomic framework highlights the paradigm of “food as medicine” and underscores the need for personalized dietary interventions to combat the T2DM epidemic.
Research Keywords & Fields
Export Citation
Generate ready-to-use citations in standard scientific formats
Cited References
- 01.
1. International Diabetes Federation. IDF Diabetes Atlas. International Diabetes Federation; 2023.
- 02.
2. Ye J, Wu Y, Yang S, Zhu D, Chen F, Chen J, Ji X, Hou K. The global, regional and national burden of type 2 diabetes mellitus in the past, present and future: a systematic analysis of the Global Burden of Disease Study 2019. Frontiers in Endocrinology 2023; 14:1192629–1192629. doi: 10.3389/fendo.2023.1192629
- 03.
3. Kumar A, Gangwar R, Zargar AA, Kumar R, Sharma A. Prevalence of Diabetes in India: A Review of IDF Diabetes Atlas 10th Edition. Current Diabetes Reviews 2024; 20(1):e130423215752. doi: 1573399819666230413094200.
- 04.
4. Lin X, Xu Y, Pan X, Xu J, Ding Y, Sun X, Song X, Ren Y, Shan P-F. Global, regional, and national burden and trend of diabetes in 195 countries and territories: an analysis from 1990 to 2025. Scientific Reports 2020; 10:14790. doi: 10.1038/s41598-020-71908-9.
- 05.
5. Abubakar B, Usman D, Sanusi KO, Azmi NH, Imam MU. Preventive Epigenetic Mechanisms of Functional Foods for Type 2 Diabetes. Diabetology. 2023; 4(3):259-277. doi: 10.3390/diabetology4030023.
- 06.
6. Gu W, Geng J, Zhao H, Li X, Song G. Effects of Resveratrol on Metabolic Indicators in Patients with Type 2 Diabetes: A Systematic Review and Meta-Analysis. Int J Clin Pract. 2022;2022:9734738. doi: 10.1155/2022/9734738.
- 07.
7. Dutta S, Shah RB, Singhal S, Dutta SB, Bansal S, Sinha S, Haque M. Metformin: A Review of Potential Mechanism and Therapeutic Utility Beyond Diabetes. Drug Des Devel Ther. 2023;17:1907-1932. doi: 10.2147/DDDT.S409373.
- 08.
8. Abolanle A. A. Kayode, Great O. Adebodun, Daniel I. Fabunmi1, and Omowumi T. Kayode. Role of Functional Foods in the Management of Diabetes Mellitus: A Concise Review. Bioactive Molecules and Pharmaceuticals 2023; 2(7): 29-42. doi: 10.31989/bmp.v2i7.1132.
- 09.
9. Felisbino K, Granzotti JG, Bello-Santos L, Guiloski IC. Nutrigenomics in Regulating the Expression of Genes Related to Type 2 Diabetes Mellitus. Front Physiol. 2021;12:699220. doi: 10.3389/fphys.2021.699220.
- 10.
10. European Food Safety Authority. Guidance on the scientific requirements for health claims related to functional foods. EFSA J 2022;20:7192–7192.
- 11.
11. Zhu J, Cheng X, Naumovski N, Hu L, Wang K. Epigenetic regulation by quercetin: a comprehensive review focused on its biological mechanisms. Crit Rev Food Sci Nutr. 2025;65(4):627-646. doi: 10.1080/10408398.2023.2278760.
- 12.
12. Banaszak M, Górna I, Woźniak D, Przysławski J, Drzymała-Czyż S. The Impact of Curcumin, Resveratrol, and Cinnamon on Modulating Oxidative Stress and Antioxidant Activity in Type 2 Diabetes: Moving beyond an Anti-Hyperglycaemic Evaluation. Antioxidants. 2024; 13(5):510. doi: 10.3390/antiox13050510.
- 13.
13. Rasouli-Saravani A, Jahankhani K, Moradi S, Gorgani M, Shafaghat Z, Mirsanei Z, Mehmandar A, Mirzaei R. Role of microbiota short-chain fatty acids in the pathogenesis of autoimmune diseases. Biomedicine & Pharmacotherapy. 2023;162:114620. doi: 10.1016/j.biopha.2023.114620.
- 14.
14. Zheng L, Jiang R, Fang J, Tan Y, Wang Y, Li L, Liu M. Short-chain fatty acids and type 2 diabetes: a bibliometric analysis of knowledge structure, research hotspots, and future directions. Front Microbiol. 2025;16:1697421. doi: 10.3389/fmicb.2025.1697421.
- 15.
15. Mansour S, Alkhaaldi SMI, Sammanasunathan AF, Ibrahim S, Farhat J, Al-Omari B. Precision Nutrition Unveiled: Gene-Nutrient Interactions, Microbiota Dynamics, and Lifestyle Factors in Obesity Management. Nutrients. 2024;16(5):581. doi: 10.3390/nu16050581.
- 16.
16. Meiliana A, Wijaya A. Nutrigenetics, Nutrigenomics and Precision Nutrition. The Indonesian Biomedical Journal 2020; 12:189–200. doi: 10.18585/inabj.v12i3.1158.
- 17.
17. O'Gorman A, Brennan L. Metabolomic applications in nutritional research: a perspective. J Sci Food Agric. 2015;95(13):2567-70. doi: 10.1002/jsfa.7070.
- 18.
18. Berná G, Oliveras-López MJ, Jurado-Ruíz E, Tejedo J, Bedoya F, Soria B, Martín F. Nutrigenetics and nutrigenomics insights into diabetes etiopathogenesis. Nutrients. 2014;6(11):5338-69. doi: 10.3390/nu6115338.
- 19.
19. Ortega Á, Berná G, Rojas A, Martín F, Soria B. Gene-Diet Interactions in Type 2 Diabetes: The Chicken and Egg Debate. Int J Mol Sci. 2017;18(6):1188. doi: 10.3390/ijms18061188.
- 20.
20. Miao C, Zhang G, Xie Z, Chang J. MicroRNAs in the pathogenesis of type 2 diabetes: new research progress and future direction. Can J Physiol Pharmacol. 2018;96(2):103-112. doi: 10.1139/cjpp-2017-0452.
- 21.
21. Aryaeian N, Sedehi SK, Arablou T. Polyphenols and their effects on diabetes management: A review. Med J Islam Repub Iran. 2017 Dec 26;31:134. doi: 10.14196/mjiri.31.134.
- 22.
22. Rumui D, Dama A, Gorica E, Halim VS, Setiawan AF, Tjia XC, Hadinata E, Harbuwono DS, Nurkolis F, Santini A. Precision Nutrition in Type 2 Diabetes Prevention Through Molecular Nutrigenomic and Epigenetic Modulation of Insulin Signaling and Glucose Metabolism. Int J Mol Sci. 2026;27(4):1631. doi: 10.3390/ijms27041631.
- 23.
23. Mariano A, Scotto d’Abusco A, Ammendola S. Gene Polymorphisms Associated with Osteoarthritis: Potential Implications for Nutrigenetics and Precision Nutrition. Nutrients. 2026 Mar 21;18(6):1003. doi: 10.3390/nu18061003.
- 24.
24. Yuksek EN, Pereira AG, Prieto MA. Dietary Supplements Derived from Food By-Products for the Management of Diabetes Mellitus. Antioxidants (Basel). 2025;14(10):1176. doi: 10.3390/antiox14101176.
- 25.
25. Mirmiran P, Bahadoran Z, Azizi F. Functional foods-based diet as a novel dietary approach for management of type 2 diabetes and its complications: A review. World J Diabetes. 2014;5(3):267-81. doi: 10.4239/wjd.v5.i3.267.
- 26.
26. Ma MY, Li KL, Zheng H, Dou YL, Han LY, Wang L. Omega-3 index and type 2 diabetes: Systematic review and meta-analysis. Prostaglandins Leukot Essent Fatty Acids. 2021;174:102361. doi: 10.1016/j.plefa.2021.102361.
- 27.
27. Fekete M, Lehoczki A, Kryczyk-Poprawa A, Zábó V, Varga JT, Bálint M, Fazekas-Pongor V, Csípő T, Rząsa-Duran E, Varga P. Functional Foods in Modern Nutrition Science: Mechanisms, Evidence, and Public Health Implications. Nutrients. 2025;17(13):2153. doi: 10.3390/nu17132153.
- 28.
28. Bielka W, Przezak A, Pawlik A. The Role of the Gut Microbiota in the Pathogenesis of Diabetes. Int J Mol Sci. 2022 Jan 1;23(1):480. doi: 10.3390/ijms23010480.
- 29.
29. Liu D, Zhao H, Zhang Y, Hu J, Xu H. Efficacy and safety of berberine on the components of metabolic syndrome: a systematic review and meta-analysis of randomized placebo-controlled trials 2025. 2025; 16:1572197. doi: 10.3389/fphar.2025.1572197.
- 30.
30. Liu D, Zhao L, Wang Y, Wang L, Wu D, Liu Y. Berberine: A Rising Star in the Management of Type 2 Diabetes-Novel Insights into Its Anti-Inflammatory, Metabolic, and Epigenetic Mechanisms. Pharmaceuticals (Basel). 2025;18(12):1890. doi: 10.3390/ph18121890.
- 31.
31. Morrison DJ, Preston T. Formation of short chain fatty acids by the gut microbiota and their impact on human metabolism 2016. 7(3), 189–200. doi: 10.1080/19490976.2015.1134082.
- 32.
32. Barik SK, Sengupta S, Arya R, Kumar S, Kim JJ, Chaurasia R. Dietary Polyphenols as Potential Therapeutic Agents in Type 2 Diabetes Management: Advances and Opportunities. Adv Nutr. 2025;16(1):100346. doi: 10.1016/j.advnut.2024.100346.
- 33.
33. Anhê FF, Desjardins Y, Pilon G, Dudonné S, Genovese MI, Lajolo FM, Marette A. Polyphenols and type 2 diabetes: A prospective review. PharmaNutrition. 2013 Oct 1;1(4):105-14. doi: 10.1016/j.phanu.2013.07.004.
- 34.
34. Shahidi F, Danielski R. Review on the Role of Polyphenols in Preventing and Treating Type 2 Diabetes: Evidence from in vitro and in vivo Studies. Nutrients. 2024; 16(18):3159. doi: 10.3390/nu16183159.
- 35.
35. Zin CAJCM, Mohamed WMIW, Khan NAK, Ishak WRW. Effects of Fruit and Vegetable Polyphenols on the Glycemic Control and Metabolic Parameters in Type 2 Diabetes Mellitus: A Review. Prev Nutr Food Sci. 2022;27(3):257-264. doi: 10.3746/pnf.2022.27.3.257.
- 36.
36. Bas TG. Dietary Polyphenols (Flavonoids) Derived from Plants for Use in Therapeutic Health: Antioxidant Performance, ROS, Molecular Mechanisms, and Bioavailability Limitations. Int J Mol Sci. 2026, 30;27(3):1404. doi: 10.3390/ijms27031404.
- 37.
37. Kim Y, Keogh JB, Clifton PM. Polyphenols and Glycemic Control. Nutrients. 2016; 8(1):17. 10.3390/nu8010017.
- 38.
38. Hui C, Juanying O, Lei C, Yanbo Z, Tomasz S, Dominique D, Jianbo X. Dietary polyphenols and type 2 diabetes: Human Study and Clinical Trial. Crit Rev Food Sci Nutr. 2019;59(20):3371-3379. doi: 10.1080/10408398.2018.1492900.
- 39.
39. Iqbal M, Salazar LA. Epigenetic repurposing of carbohydrate metabolic inhibitors for insulin resistance: targeting DNMT1 and HDAC3 for β-cell restoration. Frontiers in Epigenetics and Epigenomics 2025;3 :1691949. doi: 10.3389/freae.2025.1691949.
- 40.
40. Zhang DW, Fu M, Gao SH, Liu JL. Curcumin and diabetes: A systematic review. Evidence-Based Complementary and Alternative Medicine, 2013, 636053. doi: 10.1155/2013/636053.
- 41.
41. Hardie, D., Ross, F. & Hawley, S. AMPK: a nutrient and energy sensor that maintains energy homeostasis. Nat Rev Mol Cell Biol 2012;13:251–262. doi: 10.1038/nrm3311.
- 42.
42. Nurkolis F, Taslim NA, Syahputra RA, d’Arqom A, Tjandrawinata RR, Purba AKR, Mustika A. Food phytochemicals as epigenetic modulators in diabetes: A systematic review 2025. J Agri and Food Res. 2025; 21:101873. doi: 10.1016/j.jafr.2025.101873.
- 43.
43. Szic KS vel, Ndlovu M, Haegeman G, Berghe WV. Nature or nurture: Let food be your epigenetic medicine in chronic inflammatory disorders. Biochemical Pharmacology 2010;80:1816–32. doi: 10.1016/j.bcp.2010.07.029.
- 44.
44. Asghari P, Babaei A, Zamanian N, Eshtivani EN. Berberine's impact on health: Comprehensive biological, pharmacological, and nutritional perspectives. Metabolism Open. 2025;25:100399. doi: 10.1016/j.metop.2025.100399.
- 45.
45. Shankar S, Kumar D, Srivastava R. Epigenetic modifications by dietary phytochemicals: Implications for personalized nutrition. Pharmacology & Therapeutics 2012;138:1–17. doi: 10.1016/j.pharmthera.2012.11.002.
- 46.
46. Hussain Y, Khan H, Alotaibi G, Khan F, Alam W, Aschner M, Jeandet P, Saso L. How Curcumin Targets Inflammatory Mediators in Diabetes: Therapeutic Insights and Possible Solutions 2022. Molecules 2022, 27(13):4058. doi: 10.3390/molecules27134058.
- 47.
47. Wang Y, Lin Z, Zhang H, Gao Y, Liu Y, Liang J. Research Progress on Polyphenols and Polysaccharides from Marine Seaweeds: Promising Diabetes Management Natural Products. Mar Drugs. 2026 Jun 11;24(6):208. doi: 10.3390/md24060208.
- 48.
48. Delpino FM, Figueiredo LM. Resveratrol supplementation and type 2 diabetes: a systematic review and meta-analysis. Critical reviews in food science and nutrition. 2022;62(16):4465-80. doi: 10.1080/10408398.2021.1875980.
- 49.
49. Naz R, Saqib F, Awadallah S, Wahid M, Latif MF, Iqbal I, Mubarak MS. Food Polyphenols and Type II Diabetes Mellitus: Pharmacology and Mechanisms. Molecules 2023;28:3996–3996. doi: 10.3390/molecules28103996.
- 50.
50. Chuengsamarn S, Rattanamongkolgul S, Luechapudiporn R, Phisalaphong C, Jirawatnotai S. Curcumin Extract for Prevention of Type 2 Diabetes. Diabetes Care 2012;35:2121–7. doi: 10.2337/dc12-0116.
- 51.
51. Sudarshan M, Akansha L, Sharan S. Medicinal plants as nutrigenomic tools for diet-based intervention in type 2 diabetes mellitus. J Med Plants Stud. 2026 May 1;14(3):40–3. doi: 10.22271/plants.2026.v14.i3a.2102.
- 52.
52. Mbara KC, Kheoane PS, Tarirai C. Targeting AMPK signaling: The therapeutic potential of berberine in diabetes and its complications. Pharmacological Research - Modern Chinese Medicine 2025;17:100689–100689. doi: 10.1016/j.prmcm.2025.100689.
- 53.
53. Wang J, Bi C, Xi H, Wei F. Effects of administering berberine alone or in combination on type 2 diabetes mellitus: a systematic review and meta-analysis. Frontiers in Pharmacology. 2024 Nov 21;15:1455534. doi: 10.3389/fphar.2024.1455534.
- 54.
54. García‐Cañas V, Simó C, León C, Cifuentes A. Advances in Nutrigenomics research: Novel and future analytical approaches to investigate the biological activity of natural compounds and food functions. Journal of Pharmaceutical and Biomedical Analysis 2009;51:290–304. doi: 10.1016/j.jpba.2009.04.019.
- 55.
55. Mierziak J, Kostyń K, Boba A, Czemplik M, Kulma A, Wojtasik W. Influence of the Bioactive Diet Components on the Gene Expression Regulation. Nutrients 2021;13:3673–3673. doi: 10.3390/nu13113673.
- 56.
56. Portincasa P, Bonfrate L, Vacca M, De Angelis M, Farella I, Lanza E, Khalil M, Wang DQ-H, Sperandio M, Di Ciaula A. Gut Microbiota and Short Chain Fatty Acids: Implications in Glucose Homeostasis. International Journal of Molecular Sciences. 2022; 23(3):1105. doi: 10.3390/ijms23031105.
- 57.
57. He G, Chen J, Hao W, Hu W. Causal effect of gut microbiota and diabetic nephropathy: a Mendelian randomization study. Diabetology & Metabolic Syndrome. 2024:24;16(1):89. doi: 10.1186/s13098-024-01327-7.
- 58.
58. Birkeland E, Gharagozlian S, Birkeland KI, Valeur J, Måge I, Rud I, Aas AM. Prebiotic effect of inulin-type fructans on faecal microbiota and short-chain fatty acids in type 2 diabetes: a randomised controlled trial. European journal of nutrition. 2020;59(7):3325-3338. doi: 10.1007/s00394-020-02282-5.
- 59.
59. Arshad Z, Shahid S, Hasnain A, Yaseen E, Rahimi M. Functional Foods Enriched With Bioactive Compounds: Therapeutic Potential and Technological Innovations. Europe PMC (PubMed Central) 2025;13(10):e71024. doi: 10.1002/fsn3.71024.
- 60.
60. Singh V. Current challenges and future implications of exploiting the omics data into nutrigenetics and nutrigenomics for personalized diagnosis and nutrition-based care. Nutrition 2023;110:112002–112002. doi: 10.1016/j.nut.2023.112002.
- 61.
61. Lam HN., Lin S, Nguyen DHN, Chen C, Su C, Fang T, Li S. Integrative Roles of Functional Foods, Microbiotics, Nutrigenetics, and Nutrigenomics in Managing Type 2 Diabetes and Obesity. Nutrients 2025;17:608–608. doi: 10.3390/nu17040608.
- 62.
62. González I, Lindner C, Schneider I, Díaz-Bautista E, Morales MA, Rojas A. Emerging and multifaceted potential contributions of polyphenols in the management of type 2 diabetes mellitus. PubMed Central 2024;15:154–69. doi: 10.4239/wjd.v15.i2.154.
- 63.
63. Shabestari SM, Ghanbari T, Pourmadadi M. Nanoparticle-Based Delivery of Quercetin: Advances, Challenges and Biomedical Applications. IntechOpen; 2026. doi: 10.5772/intechopen.1014549.
- 64.
64. Anand P, Kunnumakkara AB, Newman RA, Aggarwal BB. Bioavailability of Curcumin: Problems and Promises. Molecular Pharmaceutics 2007;4:807–18. doi: 10.1021/mp700113r.
- 65.
65. Mashaqbeh H, Obaidat R, Al-Shar’i N. Evaluation and Characterization of Curcumin-β-Cyclodextrin and Cyclodextrin-Based Nanosponge Inclusion Complexation. Polymers. 2021; 13(23):4073. doi: 10.3390/polym13234073.
- 66.
66. Chaudhri SK, Jain S. A systematic review of piperine as a bioavailability enhancer. Journal of Drug Delivery & Therapeutics. 2023 Apr 1;13(4). doi: 10.22270/jddt.v13i4.5781.
- 67.
67. Shoba G, Joy DC, Joseph T, Majeed M, Rajendran R, Srinivas P. Influence of Piperine on the Pharmacokinetics of Curcumin in Animals and Human Volunteers. Planta Medica 1998;64:353–6. doi: 10.1055/s-2006-957450.
- 68.
68. Cuomo J, Appendino G, Dern AS, Schneider E, McKinnon T, Brown MJ, Togni S, Dixon B. Comparative Absorption of a Standardized Curcuminoid Mixture and Its Lecithin Formulation. Journal of Natural Products 2011;74:664–9. doi: 10.1021/np1007262.
- 69.
69. Allam AN, Komeil IA, Fouda MA, Abdallah OY. Preparation, characterization and in vivo evaluation of curcumin self-nano phospholipid dispersion as an approach to enhance oral bioavailability. International journal of pharmaceutics. 2015;489(1-2):117-23. doi: 10.1016/j.ijpharm.2015.04.067.
- 70.
70. Scala SL, Naselli F, Quatrini P, Gallo G, Caradonna F. Drought-Adapted Mediterranean Diet Plants: A Source of Bioactive Molecules Able to Give Nutrigenomic Effects per sè or to Obtain Functional Foods. International Journal of Molecular Sciences 2024;25:2235–2235. doi: 10.3390/ijms25042235.
Suggested & Related Publications
Articles in related pharmaceutical, biomedical, and life sciences research on PharmSciGate
Launching the Journal of PhytoPharmaceutical and Advanced Chemistry
Siddiqui, Falak Arjumand; Khan, Sharuk L.
Inaugural Message from the Editor It is with great pleasure and a strong sense of responsibility that we welcome readers, authors, reviewers, and members of the scientific community to the Journal of PhytoPharmaceutical and Advanced Chemistry (JPPAC). The launch of this journal marks an important milestone in our collective effort to promote rigorous, ethical, and impactful scientific research at the intersection of phytopharmaceutical sciences and advanced chemical research.
Computational Study of Alkaloids Targeting O-GlcNAc Transferase as Antidiabetic Agents
Pardaev Jamshid; Umida Sadikova
O-GlcNAc Transferase (OGT) plays a pivotal role in glucose metabolism and insulin signaling, making it an attractive therapeutic target for the management of diabetes mellitus. In the present study, a comprehensive in silico approach was employed to investigate the inhibitory potential of selected alkaloids against human OGT, with an emphasis on their binding affinity and pharmacokinetic suitability. Molecular docking analysis was performed using AutoDock Vina to elucidate the interaction patterns between the selected compounds and the active site of OGT. The docking results revealed that berberine exhibited the strongest binding affinity (−7.8 kcal/mol), slightly surpassing that of the native ligand (−7.7 kcal/mol), and formed stable hydrogen bonding and hydrophobic interactions with key catalytic residues such as LYS898, ASN838, and PRO559. In contrast, castanospermine and swainsonine showed comparatively weaker binding affinities, attributed to limited interaction networks within the binding pocket. To further assess the drug development potential of the studied compounds, in silico ADMET analysis was carried out using SwissADME and ADMETlab 3.0. Berberine demonstrated favorable physicochemical properties, superior drug-likeness (highest QED score), and acceptable absorption and toxicity profiles compared to the native ligand and other alkaloids. Although potential cytochrome P450 interactions and moderate bioaccumulation were predicted for berberine, its overall pharmacokinetic profile was well balanced. Collectively, the integrated docking and ADMET results highlight berberine as a promising lead alkaloid targeting OGT, warranting further in vitro and in vivo validation for its potential development as an antidiabetic agent.
Drug repurposing of some US FDA-approved drugs using Binding strength Studies for the Treatment of Methicillin-resistant Staphylococcus aureus Infection
Roy, Dibakar
Methicillin-resistant Staphylococcus aureus (MRSA) is a major multidrug-resistant bacterial pathogen responsible for severe infections worldwide. The increasing resistance of MRSA to conventional antibiotics has created an urgent need for new therapeutic strategies. Drug repurposing of US FDA-approved drugs offers a promising approach to identify alternative anti-MRSA agents while reducing the time and cost associated with traditional drug discovery. In this study, computational Binding strength analysis was performed to evaluate the inhibitory potential of selected compounds against important MRSA target enzymes, including thioredoxin reductase 1, proton motive force protein, and penicillin-binding protein 2a (PBP2a). Molecular docking results demonstrated strong interactions between the ligands and the active sites of the selected enzymes. The native ligand NL_3QFB showed the strongest Binding strength toward thioredoxin reductase 1 with a docking score of −12.2 kcal/mol, while the reference drug Auranofin exhibited −7.8 kcal/mol. For the proton motive force protein, NL_9U6O displayed a docking score of −7.4 kcal/mol, comparable to Niclosamide (−7.5 kcal/mol). Similarly, NL_6Q9N showed strong interaction with PBP2a with a docking score of −8.6 kcal/mol, whereas Afamelanotide showed weaker binding (−1.9 kcal/mol). ADMET analysis indicated acceptable physicochemical and pharmacokinetic properties for several compounds. Overall, the findings suggest that the investigated ligands demonstrate promising Binding capability and favorable drug-like properties against MRSA target enzymes. However, further experimental validation is required to confirm their therapeutic potential.
Full-Text Access
Journal of PhytoPharmaceutical and Advanced Chemistry
An international, peer-reviewed journal integrating phytopharmaceutical sciences, natural products, and advanced pharmaceutical chemistry.
This peer-reviewed publication is indexed directly from the publisher repository adhering to Open Archives Initiative (OAI-PMH) metadata standards, Crossref DOI schema, and Google Scholar Highwire Press protocols.
