ORIGINAL RESEARCH PAPER
In-silico discovery of antidiabetic drug potential of Balanites aegyptiaca leaf’s phenolic compounds
 
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1
Medical Biochemistry, Abubakar Tafawa Balewa University Bauchi, Nigeria
2
Biochemistry, University of Jos, Plateau State, Nigeria
CORRESPONDING AUTHOR
Daniel Hassan Mhya   

Medical Biochemistry, Abubakar Tafawa Balewa University Bauchi, Nigeria
Submission date: 2021-09-02
Final revision date: 2021-09-14
Acceptance date: 2021-09-18
Online publication date: 2021-09-18
Publication date: 2021-10-05
 
NRFHH 2021;1(2):91–97
 
KEYWORDS
TOPICS
ABSTRACT
Balanites aegyptiaca leaf is very effective in managing diabetes and rich in phenolic compounds. However, the modes of action of the phytochemicals are mainly unknown. Thus, the present in silico drug discovery study on some phenolic compounds was designed to evaluate potential mechanisms of action of the antihyperglycemic phytochemicals of B. aegyptiaca leaf extract. The study deployed in silico drug-like studying techniques such as; predicted activity spectra of substances (PASS), molecular docking, prediction of adsorption, distribution, metabolism, excretion, and toxicity (ADMET), Lipinski’s rule of 5 (PLOP). The study reveals six compounds with good drug-like properties: cLogp, hydrogen bond donor/acceptor (<5/ < 10), and molar refractivity. In addition, ADMET and drug properties like kinase inhibitors, ion channel modulators, and nuclear receptors were positive for the compounds. Each phenolic compound showed one or more antidiabetic activities like insulin promoter, insulin sensitizer and inhibitors of α-amylase and α-glucosidase. Docking result predicted that the phenolic compounds inhibited either α-amylase or α-glucosidase while one of the compounds; 2-methoxy-4-(1-propenyl)-phenol inhibited both α-amylase and α-glucosidase with binding energies of -4.4 and -4.2 kcal/mol against -3.8 and -4.8 kcal/mol by Acarbose. The study revealed that phenolic compounds from B. aegyptiaca leaf possessed drug-like properties, including the ability to interact with α-amylase and α-glucosidase, a vital target protein in the management of diabetes mellitus. The data from the in silico study is a step toward the pharmaceutical discovery of the antidiabetic drug potential of B. aegyptiaca leaf.
 
REFERENCES (21)
1.
Abdelli, I., Benariba, N., Adjdir, S., Fekhikher, Z., Daoud, I., Said, G., 2021. In silico evaluation of phenolic compounds as inhibitors of α– amylase and α–glucosidase. Journal of Biomolecular Structure and Dynamics. 39, 816–822. https://doi.org/10.1080/073911....
 
2.
Abubakar, U.S., Abdullahi, S., Ayuba, V., Kaigama, S., Halidu, U.S., Ayuba, M.K., 2017. Medicinal plants used for the management of diabetes mellitus in Zaria, Kaduna state. Journal of Pharmacy & Pharmacognosy Research. 5, 156–164.
 
3.
Gad, M.Z., El-Sawalhi, M.M., Ismail, M.F., El-Tanbouly, N., 2006. Biochemical study of the anti-diabetic action of the Egyptian plants Fenugreek and Balanites. Molecular and Cellular Biochemistry. 281, 173–183. https://doi.org/10.1007/s11010....
 
4.
Ganesan, K., Rana, M., Sultan, S., 2021. Oral Hypoglycemic Medications. https://www.ncbi.nlm.nih.gov/b... Guariguata, L., Whiting, D.R., Hambleton, I., Beagley, J., Lin-nenkamp, U., Shaw, J.E., 2014. Global estimates of diabetes prevalence for 2013 and projections for 2035. Diabetes Research and Clinical Practice. 103, 137–149. https://doi.org/10.1016/j.diab....
 
5.
Khodade, P., Prabhu, R., N, C., 2007. Parallel implementation of autodock. Journal of Applied Crystallography. 40, 598–599. https:// doi.org/10.1107/S0021889807011....
 
6.
Kim, N., Lee, J.K., Lee, H.J., Lee, Y.W., Kim, H.P., Kim, S.K., 2016. AMPK, a metabolic sensor, is involved in isoeugenol-induced glucose uptake in muscle cells. The Journal of Endocrinology. 228, 105–114. https://dx.doi.org/10.1530/JOE....
 
7.
Lagorce, D., Bouslama, L., Becot, J., Miteva, M.A., Villoutreix, B.O., 2017. FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery. Bioinformatics. 33, 3658–3660. https://doi.org/10.1093/bioinf....
 
8.
Lipinski, C.A., Lombardo, F., Dominy, B.W., Feeney, P.J., 2001. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews. 6, 3–26. https://doi.org/10.1016/s0169-....
 
9.
Mechchate, H., Es-Safi, I., Bourhia, M., Kyrylchuk, A., El-Moussaoui, A., Bousta, D., 2020. In-Vivo Antidiabetic Activity and In-Silico Mode of Action of LC/MS-MS Identified Flavonoids in Oleaster Leaves. Molecules. 25, 5073.
 
11.
Mhya, D.H., Anigo, A.J.O., Umar, K.M., A, I., 2019. Effect of Fractions of Balanites aegyptiaca Leaf Extracts on the Activities of Glucose Metabolizing Enzymes in Diabetic Rats. Biomed Eng & Sci. 6, 11– 22.
 
12.
Mhya, D.H., Anigo, K.M., Umar, I.A., Alegbejo, J.O., 2017. Evaluation of phytoconstituent of Balanites aegyptiaca (l) del leaves and fruit- mesocarp extracts. MOJ Bioorganic & Organic Chemistry. 1, 228– 232. https://doi.org/10.15406/mojbo....
 
13.
Mhya, D.H., Anigo, K.M., Umar, I.A., Alegbejo, J.O., 2018. Anti- hyperglycemic effect of balanites aegyptiaca leaves extract-fractions in streptozotocin-induced diabetic rats. Journal of Complementary and Alternative Medical Research. 6, 1-12. https://doi.org/10.9734/ JOCAMR/2018/41997.
 
14.
Mirza, A.Z., Arayne, M.S., Sultana, N., Qureshi, F., 2013. Spectroscopic study to characterize in vitro interaction of losartan with gliquidone and pioglitazone. Medicinal Chemistry Research. 22, 351–359. https://doi.org/10.1007/s00044....
 
15.
Motaal, A.A., Shaker, S., Haddad, P.S., 2012. Antidiabetic activity of standardized extracts of Balanites aegyptiaca fruits using cell- based bioassays. Pharmacognosy Journal. 4, 20–24. https://doi.org/ 10.5530/pj.2012.30.4.
 
16.
Olson, T.O., J, A., 2010. AutoDock Vina: improving the speed and accu-racy of docking with a new scoring function, efficient optimization and multi-threading. Journal of Computational Chemistry. 31, 455–461. https://dx.doi.org/10.1002/jcc....
 
17.
Pagadala, N.S., Syed, K., Tsuzynski, J., 2016. Software for molecular docking: a review. Biophysical Reviews. 9, 91–102. https://doi.org/ 10.1007/s12551-016-0247-1.
 
18.
Salentin, S., Schreiber, S., Haupt, V.J., Adasme, M.F., Michael, M.S., 2015. PLIP: fully automated protein-ligand interaction profiler. Nucleic Acids Research. 43, 443–447. https://dx.doi.org/10.1093/ nar/gkv315.
 
19.
Singh, P., Jayaramaiah, H.R., Agawane, S.B., Vannuruswamy, G., Korwar, A.M., Anand, A., 2016. Potential Dual Role of Eugenol in Inhibiting Advanced Glycation End Products in Diabetes: Proteomic and Mechanistic Insights. Scientific Reports. 6, 18798. https://doi.org/10.1038/srep18....
 
20.
Werner, J.G., Kevin, E.G., Mark, W., Cornelis, D.V., V, J., 2006. Optimizing the use of opensource software applications in drug discovery. Drug Discovery Today. 11, 127–132. https://doi.org/10.1016/s1359-....
 
21.
Zaahkouk, S.A., Rashid, S.Z., Mattar, A.F., 2003. Anti-diabetic properties of water and ethanolic extracts of Balanites aegyptiaca fruits flesh in senile diabetic rats. The Egyptian Journal of Hospital Medicine. 10, 90–108. https://dx.doi.org/10.21608/ej....