IIARD International Institute of Academic Research and Development

INTERNATIONAL JOURNAL OF CHEMISTRY AND CHEMICAL PROCESSES (IJCCP )

E-I SSN 2545-5265
P- ISSN 2695-1916
VOL. 11 NO. 1 2025
DOI: 10.56201/ijccp.v11.no1.2025.pg19.56

---

In silico Analysis of Anti-asthmatic Potential of Phytochemicals from Moringa oleifera against S-nitrosoglutathione reductase and Interleukin-13

Bello, IA, AbdulHammed, M, Akintoye, JO, Ismail, UT, and Salis, MA

---

Abstract

Asthma and inflammatory diseases remain major global health challenges, necessitating the search for novel therapeutic agents. Conventional treatments often come with limitations such as side effects and resistance, highlighting the need for alternative solutions. Natural compounds derived from medicinal plants have gained attention for their potential in drug discovery due to their diverse bioactive properties. Moringa oleifera is widely known for its medicinal properties, including its anti-inflammatory and antioxidant effects. This study employed computer-aided drug design to evaluate the effectiveness of phytochemicals derived from Moringa oleifera as potential inhibitors of GSNOR (PDB ID: 3QJ5) and IL-13 (PDB ID: 5L6Y). Reported phytochemicals isolated from Moringa oleifera were screened via molecular docking simulation using the PyRx docking tool against S-Nitrosoglutathione Reductase (GSNOR) (PDB ID: 3QJ5) and Interleukin-13 (IL-13) (PDB ID: 5L6Y), followed by ADMET profiling, drug-likeness, oral bioavailability, and bioactivity profiles. The results identified fucosterol (-8.8 kcal/mol), cholest-5-en-3-ol (-8.6 kcal/mol), ketocampesterol (-8.4 kcal/mol), ketositosterol (-8.3 kcal/mol), and poriferasterol (-8.2 kcal/mol) as potent inhibitors of GSNOR , while Fucosterol (-7.7 kcal/mol), Luteolin (-7.2 kcal/mol), and Flavylium (-7.2 kcal/mol) exhibited strong binding affinities against IL-13. These compounds demonstrated better interactions compared to the standard drugs Hydrocortisone (-7.8 kcal/mol) and Theophylline (-5.7 kcal/mol) against GSNOR and Hydrocortisone (-6.1 kcal/mol) and Theophylline (-4.4 kcal/mol) against IL-13, indicating their potential as effective inhibitors. Additionally, they possessed favorable ADMET properties, including good oral absorption, low toxicity, and high bioavailability. This research implied that the phytochemicals from M. oleifera are rich in bioactive compounds useful in the manage

keywords:

Moringa oleifera; Asthma, Drug discovery; Phytochemicals; S-Nitrosoglutathione

---

References:

Abdul-Hammed, M., Adedotun, I.O., Falade, V.A. and Adepoju, A.J. (2021). Target-based
drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential
inhibitors of SARS-CoV-2 main protease (Mpro). Virus Dis., 32, 642–656.
Adedotun, I.O., Abdul-Hammed, M., Hamzat, B.A., Akinboade, M.W., Afolabi, T.I., and
Ismail, U.T. (2022). Molecular docking, ADMET analysis, and bioactivity studies of
phytochemicals from Phyllanthus niruri as potential inhibitors of hepatitis C virus
NSB5 polymerase. Journal of the Indian Chemical Society, Elsevier. 99: 100321
Adigwe, O.P., Ibrahim, J.A., Gegele, I.B., Adzu, B. and Yetunde Isimi, C., 2022. Medicinal
Plants Used for Management of Asthma in FCT, Abuja and Its Environs. European
Journal of Medicinal Plants, 33(1), pp.8-38.
Anuragi, H., Singhal, R.K., Tanveer, Y., Yasmin, H., Srijan, A., Bharati, A., Chand, L., Taria,
S., Rajarajan, K., Ram, A. and Handa, A.K. (2022). The Primacy of Moringa (Moringa
oleifera Lam.) in Boosting Nutrition Status and Immunity Defence Amidst the COVID-
19 Catastrophe: A Perspective. Phyton (0031-9457), 91(9).
Barnes, P. J. (2022). Glucocorticosteroids: Current and future directions. *British Journal of
Pharmacology, 179*(5), 1023–1038. https://doi.org/10.1111/bph.15750
Barnett, S. D., and Buxton, I. L. O. (2017). The role of S-nitrosoglutathione reductase (GSNOR)
in human disease and therapy. Critical Reviews in Biochemistry and Molecular
Biology, 52(3), 340–354. https://doi.org/10.1080/10409238.2017.1304353
BIOVIA, S. D. ‘Discovery Studio Visualizer, version 20.1’, San Diego Dassault Systèmes,
(2019).
Cheng, F., Li, W., Zhou, Y., Shen, J., Wu, Z., Liu,G., Lee, P., Tang, Y. ‘admetSAR: A
Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties’,
J. Chem. Inf. Model. 52, 11, pp. 3099–3105, (2012), doi: 10.1021/ci300367a.
Daina, A., Michielin, O., and Zoete, V. (2017). SwissADME: a free web tool to evaluate
pharmacokinetics, drug-likeness, and medicinal chemistry friendliness of small
molecules. Scientific reports, 7(1), 1-13.
Falade, V. A., Adelusi, T. I., Adedotun, I. O., AbduC-Hammed, M., Lawal, T. A., and
Agboluaje, S. A. (2021). In silico investigation of saponins and tannins as potential
inhibitors of SARS-CoV-2 main protease (Mpro). In Silico Pharmacology, 9(1), 1-15.
Onawole, A.T., Sulaiman, K.O., Adegoke, R.O., Kolapo, T.U. (2017). Identification of
potential inhibitors against the Zika virus using consensus scoring. J Mol Graph Model.
73:54-61.
Lee I, Keum J, Nam H (2019) DeepConv-DTI: Prediction of drug-target interactions via deep
learning with convolution on protein sequences. PLoS Comput Biol 15(6): e1007129.
https://doi.org/10.1371/journal.pcbi.1007129
Lipinski, C.A. (2004). Lead profiling Lead-and drug-like compounds: the rule of five
revolution, Drug Discovery Today, 1(4):337-341
Mahajan, S.G., Banerjee, A. Chauhan, B.F., Padh, H., Nivsarkar, M., Mehta, A.A. (2009).
Inhibitory Effect of n-butanol Fraction of Moringa oleifera Lam. Seeds on Ovalbumin-
Induced Airway Inflammation in a Guinea Pig Model of Asthma. International Journal
of Toxicology.;28(6):519-527. doi:10.1177/1091581809345165
Panettieri, R.A., Sjöbring, U., Péterffy, A., Wessman, P., Bowen, K., Piper, E., Colice, G. and
Brightling, C.E. (2018). Interleukin-13 in complex with Tralokinumab for severe,
uncontrolled asthma (STRATOS 1 and STRATOS 2): two randomised, double-blind,
placebo-controlled, phase 3 clinical trials. The Lancet Respiratory Medicine, 6(7),
pp.511-525.
Tian, W., Chen, C., Lei, W., Zhao, J., and Lian, J., ‘CASTp 3.0: computed atlas of surface
topography of proteins’, Nucleic Acids Res. 46, W1, pp. W363–W367, (2018).
Vithi Hitendra Patel, Srijani Thannir, Maulik Dhanani, Ivan Augustine, S. L Sandeep,
Abdulrahim Mehadi, Chaithanya Avanthika, Sharan Jhaveri, (2023). Current
Limitations and Recent Advances in the Management of Asthma, Disease-a-Month,
Volume 69,
Issue 7,
101483,
ISSN 0011-5029,
https://doi.org/10.1016/j.
disamonth.2022.101483.
World Health Organization, 2022

DOWNLOAD PDF

---

Back