Technical Computational Approach for Drug Discovery: in silico Analysis of Non-Edible Parts of Durio oxleyanus from Sabah as Enzyme Inhibitors in Diabetes Management
Downloads
Purpose of the study: One strategy for controlling blood glucose levels is to inhibit carbohydrate digestion enzymes, namely α-glucosidase and α-amylase. This study uses a technical computational approach to explore the bioactive potential of the inedible part (husk) of Durio oxleyanus from Sabah as an inhibitor of both enzymes.
Methodology: Hydroalcoholic extracts were analyzed using LC-MS, which identified phenolic and flavonoid compounds including catechin, rutin, quercetin, malvidin-3-O-glucoside, and lucidenic acid D1. Molecular docking simulations were performed against α-glucosidase (PDB ID: 2QMJ) and α-amylase (PDB ID: 1B2Y) using PyRx integrated with AutoDock and AutoDock Vina.
Main Findings: The results showed that several compounds had high binding affinity (ΔG ≤ -7.0 kcal/mol) and interacted stably with polar, aromatic, and hydrophobic residues in the enzyme's active site. Lucidenic acid D1, rutin, catechin, and quercetin-3-O-glucosidase stood out as the main candidates with the lowest binding energy and multipoint interactions that support the formation of stable complexes.
Novelty/Originality of this study: This study has demonstrated significant innovation by revealing the potential of the inedible parts of Durio oxleyanus as a source of candidate antidiabetic drugs through a computational approach. The integration of LC-MS profiling and molecular docking enables the efficient identification of bioactive compounds while accelerating the drug discovery process without relying entirely on experimental methods. This research lies in its contribution to the concept of sustainable bioprospecting, the exploration of under-researched local biodiversity, and the multi-target validation of key diabetes enzymes.
Downloads
D. R. Owens et al., “IDF Diabetes Atlas: A worldwide review of studies utilizing retinal photography to screen for diabetic retinopathy from 2017 to 2024 inclusive,” Diabetes Res. Clin. Pract., vol. 226, Art. no. 112346, Aug. 2025, doi: 10.1016/j.diabres.2025.112346.
F. R. Putri, C. A. Osunla, and R. A. Sen, “Bridging healthcare and technology: Management systems in radiology services,” J. Health Innov. Environ. Educ., vol. 2, no. 1, pp. 31–42, 2025, doi: 10.37251/jhiee.v2i1.1726.
S. Kassymbekova, J. Pepania, and M. Al Balushi, “Using a multi omic approach to investigate a diet intervention in young adults at risk of disease,” Multidiscip. J. Tour. Hosp. Sport Phys. Educ., vol. 2, no. 1, pp. 19–26, 2025, doi: 10.37251/jthpe.v2i1.1782.
K. K. Pal, R. K. Rai, P. K. Tiwari, and A. K. Misra, “Role of awareness programs on diabetes prevention and control of viral infection: A study of optimal control,” Eur. Phys. J. Plus, vol. 140, no. 2, Mar. 2025, doi: 10.1140/epjp/s13360-025-06063-z.
H. K. Tran et al., “Extraction of flavonoids from durian (Durio zibethinus) fruit rinds and evaluation of their antioxidant, antidiabetic and anticancer properties,” Int. J. Food Sci. Technol., vol. 59, no. 3, pp. 1409–1420, Mar. 2024, doi: 10.1111/ijfs.16886.
A. Tengah, W. F. W. Yusoff, H. Sajali, T. Sookkumnerd, and H. X. Vinh, “Mobile technology enhanced diabetes self-management education improves self-efficacy and glycaemic control in adults with type 2 diabetes,” J. Health Innov. Environ. Educ., vol. 2, no. 2, pp. 176–185, 2025, doi: 10.37251/jhiee.v2i2.2597.
T. N. Mgwenya, H. Abrahamse, and N. N. Houreld, “Photobiomodulation studies on diabetic wound healing: An insight into the inflammatory pathway in diabetic wound healing,” Wound Repair Regen., vol. 33, no. 1, Art. no. e13239, 2025, doi: 10.1111/wrr.13239.
X. Meng, H. Zhang, Z. Zhao, et al., “Type 3 diabetes and metabolic reprogramming of brain neurons: Causes and therapeutic strategies,” Mol. Med., vol. 31, Art. no. 61, 2025, doi: 10.1186/s10020-025-01101-z.
M. M. Jackson and A. A. O. Alfaki, “Advancing Sustainable Development Goal 6: Innovations, challenges, and pathways for clean water and sanitation,” Indones. Sci. Educ. J., vol. 6, no. 3, pp. 224–231, Sep. 2025, doi: 10.37251/isej.v6i3.2114.
C. Iancu et al., “The evaluation of normo-glycemic and cyto-regenerative effects of Pelargonium species extracts,” Farmacia, vol. 68, no. 1, pp. 135–141, 2020, doi: 10.31925/farmacia.2020.1.19.
J. Gangoiti, S. F. Corwin, L. M. Lamothe, C. Vafiadi, B. R. Hamaker, and L. Dijkhuizen, “Synthesis of novel α-glucans with potential health benefits through controlled glucose release in the human gastrointestinal tract,” Crit. Rev. Food Sci. Nutr., vol. 60, no. 1, pp. 123–146, 2020, doi: 10.1080/10408398.2018.1516621.
M. Ijaz and S. H. Tandyo, “Roselle (Hibiscus sabdariffa) as a sustainable herbal supplement for enhancing the performance of freshwater ornamental fish,” J. Acad. Biol. Educ., vol. 2, no. 2, pp. 157–164, Dec. 2025, doi: 10.37251/jouabe.v2i2.2243.
Q. Wang et al., “The antioxidant activities, inhibitory effects, kinetics, and mechanisms of artocarpin and α-mangostin on α-glucosidase and α-amylase,” Int. J. Biol. Macromol., vol. 213, pp. 880–891, Jul. 2022, doi: 10.1016/j.ijbiomac.2022.06.017.
A. Sehrawat, J. Bhatti, I. Sidhu, J. Mishra, U. Navik, N. Khullar, et al., “Oxidative stress in the pathophysiology of type 2 diabetes and related complications: Current therapeutics strategies and future perspectives,” Free Radic. Biol. Med., vol. 184, pp. 114–134, 2022, doi: 10.1016/j.freeradbiomed.2022.03.019.
F. Cabré, J. J. Centelles, and M. Cascante, “From current therapeutics to multitarget ligands: A review of diabetes pharmacological treatments,” Pharmaceutics, vol. 17, no. 9, Art. no. 1125, 2025, doi: 10.3390/pharmaceutics17091125.
S. Padhi, A. K. Nayak, and A. Behera, “Type II diabetes mellitus: A review on recent drug based therapeutics,” Biomed. Pharmacother., vol. 131, Art. no. 110708, Nov. 2020, doi: 10.1016/j.biopha.2020.110708.
W. Xiao, W. Jiang, Z. Chen, et al., “Advance in peptide-based drug development: Delivery platforms, therapeutics and vaccines,” Signal Transduct. Target. Ther., vol. 10, Art. no. 74, 2025, doi: 10.1038/s41392-024-02107-5.
X. Lu, Q. Xie, X. Pan, et al., “Type 2 diabetes mellitus in adults: Pathogenesis, prevention and therapy,” Signal Transduct. Target. Ther., vol. 9, Art. no. 262, 2024, doi: 10.1038/s41392-024-01951-9.
C. C. Kuo, K. Moon, K. A. Thayer, and A. Navas-Acien, “Environmental chemicals and type 2 diabetes: An updated systematic review of the epidemiologic evidence,” Curr. Diab. Rep., vol. 13, no. 6, pp. 831–849, Dec. 2013, doi: 10.1007/s11892-013-0432-6.
D. K. Patel, R. Kumar, D. Laloo, and S. Hemalatha, “Diabetes mellitus: An overview on its pharmacological aspects and reported medicinal plants having antidiabetic activity,” Asian Pac. J. Trop. Biomed., vol. 2, no. 5, pp. 411–420, 2012, doi: 10.1016/S2221-1691(12)60067-7.
A. Kanwal, N. Kanwar, S. Bharati, P. Srivastava, S. P. Singh, and S. Amar, “Exploring new drug targets for type 2 diabetes: Success, challenges and opportunities,” Biomedicines, vol. 10, no. 2, Art. no. 331, 2022, doi: 10.3390/biomedicines10020331.
C. Sun et al., “Anti-diabetic effects of natural antioxidants from fruits,” Trends Food Sci. Technol., vol. 117, pp. 3–18, 2021, doi: 10.1016/j.tifs.2020.07.024.
J. O. Unuofin and S. L. Lebelo, “Antioxidant effects and mechanisms of medicinal plants and their bioactive compounds for the prevention and treatment of type 2 diabetes: An updated review,” Oxid. Med. Cell. Longev., vol. 2020, Art. no. 1356893, 2020, doi: 10.1155/2020/1356893.
L. Barrea, C. Vetrani, L. Verde, et al., “Comprehensive approach to medical nutrition therapy in patients with type 2 diabetes mellitus: From diet to bioactive compounds,” Antioxidants, vol. 12, no. 4, Art. no. 904, 2023, doi: 10.3390/antiox12040904.
Muhtadi, A. U. Primarianti, and T. A. Sujono, “Antidiabetic activity of durian (Durio zibethinus Murr.) and rambutan (Nephelium lappaceum L.) fruit peels in alloxan diabetic rats,” Procedia Food Sci., vol. 3, pp. 255–261, 2015, doi: 10.1016/j.profoo.2015.01.028.
N. Charoenphun and W. K. Klangbud, “Antioxidant and anti-inflammatory activities of durian (Durio zibethinus Murr.) pulp, seed and peel flour,” PeerJ, vol. 10, Art. no. e12933, 2022, doi: 10.7717/peerj.12933.
Muhtadi, H. H., M. Rabbaniyyah, and A. Suhendi, “Pharmacological properties and toxicological investigation on Durio zibethinus Murr. peel extracts,” KnE Soc. Sci., vol. 8, no. 4, 2023, doi: 10.18502/kss.v8i4.12977.
B. Kunarto and E. Y. Sani, “Antioxidant activity of extract from ultrasonic-assisted extraction of durian peels,” J. Appl. Food Technol., vol. 5, no. 2, 2018, doi: 10.17728/jaft.3309.
N. Juarah, N. Surugau, N. A. Rusdi, M. F. Abu-Bakar, and M. Suleiman, “Phytochemical content and antioxidant properties of Bornean wild durian from Sabah,” in IOP Conf. Ser. Earth Environ. Sci., vol. 736, no. 1, Art. no. 012030, May 2021, doi: 10.1088/1755-1315/736/1/012030.
S. Dallakyan and A. J. Olson, “Small molecule library screening by docking with PyRx,” in Chemical Biology: Methods and Protocols, New York, NY, USA: Humana Press, 2015, pp. 243–250.
G. Khaksar, S. Kasemcholathan, and S. Sirikantaramas, “Durian (Durio zibethinus L.): Nutritional composition, pharmacological implications, value-added products, and omics-based investigations,” Horticulturae, vol. 10, no. 4, Art. no. 342, 2024, doi: 10.3390/horticulturae10040342.
J. Feng, X. Yi, W. Huang, Y. Wang, and X. He, “Novel triterpenoids and glycosides from durian exert pronounced anti-inflammatory activities,” Food Chem., vol. 241, pp. 215–221, Feb. 2018, doi: 10.1016/j.foodchem.2017.08.097.
J. Feng, Y. Wang, X. Yi, W. Yang, and X. He, “Phenolics from durian exert pronounced NO inhibitory and antioxidant activities,” J. Agric. Food Chem., vol. 64, no. 21, pp. 4273–4279, Jun. 2016, doi: 10.1021/acs.jafc.6b01580.
S. Hokputsa, N. Gerddit, S. Pongsamart, K. Inngjerdingen, T. Heinze, B. S. Koschella, et al., “Water-soluble polysaccharides with pharmaceutical importance from Durian rinds (Durio zibethinus Murr.): Isolation, fractionation, characterisation and bioactivity,” Carbohydr. Polym., vol. 56, no. 4, pp. 471–481, Jul. 2004, doi: 10.1016/j.carbpol.2004.03.018.
M. Masturi, A. Marwoto, Sulhadi, A. B. Cahyono, and S. Alighiri, “Identification of flavonoid compounds and total flavonoid content from biowaste of local durian shell (Durio zibethinus),” in J. Phys.: Conf. Ser., vol. 1567, Jul. 2020, Art. no. 042084, doi: 10.1088/1742-6596/1567/4/042084.
N. Sangkhonkhet, N. Phanchindawan, S. Lerdsuwan, W. Nalinanon, and D. Pisuttharachai, “Effect of Durio zibethinus Murr. cv. Monthong rind as a dietary ingredient in feed on the growth performance and disease resistance against Aeromonas hydrophila in red tilapia (Oreochromis niloticus × Oreochromis mossambicus),” ASEAN J. Sci. Technol. Rep., vol. 26, no. 2, pp. 39–48, Apr. 2023, doi: 10.55164/ajstr.v26i2.248572.
J. W. Pitera, “Expected distributions of root-mean-square positional deviations in proteins,” J. Phys. Chem. B, vol. 118, no. 24, pp. 6526–6530, Jun. 2014, doi: 10.1021/jp412776d.
D. Zhang, H. Li, H. Wang, and L. Li, “Docking accuracy enhanced by QM-derived protein charges,” Mol. Phys., vol. 114, no. 20, pp. 3015–3025, Oct. 2016, doi: 10.1080/00268976.2016.1213908.
F. Ranjbary, F. Fathi, P. S. Pakchin, and S. Maleki, “Astaxanthin binding affinity to DNA: Studied by fluorescence, surface plasmon resonance and molecular docking methods,” J. Fluoresc., vol. 34, no. 2, pp. 755–764, Mar. 2024, doi: 10.1007/s10895-023-03310-3.
I. Khosravi, M. Sahihi, H. A. Rudbari, G. Borhan, and Z. Chavoshpour-Natanzi, “The interaction of a new Schiff base ligand with human serum albumin: Molecular docking and molecular dynamics simulation studies,” J. Macromol. Sci. B, vol. 56, no. 9, pp. 636–643, Sep. 2017, doi: 10.1080/00222348.2017.1356634.
S. S. Elhady, M. A. Al-Huqail, M. S. Alwahibi, A. M. El-Garawani, A. A. M. Abdelgawad, M. M. Elshaer, et al., “Deciphering molecular aspects of potential α-glucosidase inhibitors within Aspergillus terreus: A computational odyssey of molecular docking-coupled dynamics simulations and pharmacokinetic profiling,” Metabolites, vol. 13, no. 8, Art. no. 942, Aug. 2023, doi: 10.3390/metabo13080942.
J. Januarto, “In silico analysis of the interaction between stevia compounds and the MGAM receptor as potential antidiabetic agents,” Indones. J. Pharm. Educ., vol. 5, no. 2, pp. 181–190, Apr. 2025, doi: 10.37311/ijpe.v5i2.31057.
E. AlRashidi, S. Ghannay, A. E. A. E. Albadri, M. Abid, A. Kadri, and K. Aouadi, “Design, synthesis, biological evaluation, kinetic studies and molecular modeling of imidazo-isoxazole derivatives targeting both α-amylase and α-glucosidase inhibitors,” Heliyon, vol. 10, no. 20, Art. no. e38376, Oct. 2024, doi: 10.1016/j.heliyon.2024.e38376.
S. Fettach, N. El Brahmi, A. A. A. El Mzibri, H. A. Bouraada, M. Ramli, A. Ansar, et al., “Synthesis, α-glucosidase and α-amylase inhibitory activities, acute toxicity and molecular docking studies of thiazolidine-2,4-diones derivatives,” J. Biomol. Struct. Dyn., vol. 40, no. 18, pp. 8340–8351, 2022, doi: 10.1080/07391102.2021.1911854.
M. Alp, A. Misturini, G. Sastre, and M. Gálvez-Llompart, “Drug screening of α-amylase inhibitors as candidates for treating diabetes,” J. Cell. Mol. Med., vol. 27, no. 15, pp. 2249–2260, Aug. 2023, doi: 10.1111/jcmm.17831.
M. Rabbaniyyah and A. Suciati, “Anti-diabetes activity and phytochemical analysis of durian fruit methanol fraction,” Int. J. Islam. Complement. Med., vol. 4, no. 1, pp. 37–44, May 2023, doi: 10.55116/ijicm.v4i1.59.
W. M. H. W. Zain, A. Mediani, N. K. Z. Zolkeflee, P. L. Wong, and F. Abas, “Antioxidant and alpha-glucosidase inhibitory activity of Durio zibethinus L. Clone 175 (Durian Udang Merah) shell and UHPLC-Orbitrap-MS profiling of the extract,” Sains Malays., vol. 53, no. 6, pp. 1281–1293, Jun. 2024, doi: 10.17576/jsm-2024-5306-05.
N. T. H. Nguyen, T. T. T. Nguyen, D. T. C. Nguyen, and T. Van Tran, “A comprehensive review on the production of durian fruit waste-derived bioadsorbents for water treatment,” Chemosphere, vol. 367, Art. no. 142801, Sep. 2024, doi: 10.1016/j.chemosphere.2024.142801.
L. H. Ho and R. Bhat, “Exploring the potential nutraceutical values of durian (Durio zibethinus L.)—An exotic tropical fruit,” Food Chem., vol. 168, pp. 80–89, Feb. 2015, doi: 10.1016/j.foodchem.2014.07.020.
N. S. Noorhashim, S. N. Azar, A. Azlan, N. A. Razali, A. R. Li, and N. H. K. Z. Abidin, “Total phenolic contents, total flavonoid contents and antioxidant activities of endocarp and mesocarp of Malaysian local Durio zibethinus (Musang King and Durian Kampung Peel),” J. Food Meas. Charact., 2025, doi: 10.1007/s11694-025-03417-0.
Copyright (c) 2026 Qomariah Hasanah, Monica Suleiman, Ayu Indayanti Ismail, Elfira Jumrah, Nur Hasanah, Syahriel bin Abdullah
This work is licensed under a Creative Commons Attribution 4.0 International License.
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and acknowledge that the Journal of Educational Technology and Learning Creativity is the first publisher licensed under a Creative Commons Attribution 4.0 International License.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges and earlier and greater citation of published work.
.png)
.png)
.png)
