AccScience Publishing / ITPS / Volume 7 / Issue 1 / DOI: 10.36922/itps.1076
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Network pharmacology-based findings of the immunomodulatory activity of phytocompounds from Withania somnifera and Aloe barbadensis

Funmilayo I. D. Afolayan1* Deborah G. Joseph1 Ridwan A. Salaam1
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1 Department of Zoology, University of Ibadan, Nigeria
INNOSC Theranostics and Pharmacological Sciences 2024, 7(1), 1076
Submitted: 13 June 2023 | Accepted: 16 August 2023 | Published: 14 September 2023
© 2023 by the Author(s). This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution -Noncommercial 4.0 International License (CC-by the license) ( )

Immunomodulation constitutes a crucial part of individual organisms’ defense systems. Moreover, the utilization of plant-based natural products as herbal medicine for immunomodulation has garnered significant interest. Herein, we examined the immunomodulatory potentials of active phytocompounds extracted from Withania somnifera and Aloe barbadensis by employing ADMET screening, network pharmacology, and molecular docking techniques. This study follows the paradigm in drug discovery, which has shifted from a “one-target, one-drug” mode to a “network-target, multiple-component-therapeutics” mode. Phyto compounds sourced from W. somnifera and A. barbadensis were mined from online databases, including Dr. Duke’s Phytochemical Ethnobotanical Database. After screening these active compounds, their potential targets were predicted through in silico ADMET property prediction models. Network pharmacology was utilized to establish a “compound-protein/gene-disease” network and reveal the regulatory mechanism of small molecules in a high-throughput manner through STRING, Cytohubba plugin in Cytoscape, and the g: Profiler software. A molecular docking simulation was performed to examine the binding affinity between the selected hub targets and bioactives. The findings showed that phytocompounds derived from the W. somnifera and A. barbadensis exhibit immunomodulatory effects by inhibiting specific protein targets, notably AKT1, HCK, JAK2, PDPK1, KIT, and IL2. Molecular docking analysis further revealed the potential of withanolide G, somniferine, and somniferanolide as promising immunomodulatory compounds against HCK, JAK2, and PDPK1 proteins, which are involved in multiple myeloma pathways, encompassing the PI3K-Akt signaling pathway, NOD-like receptor signaling pathway, and Toll-like receptor signaling pathway. In conclusion, these compounds are recommended for further in vivo and in vitro investigations to ascertain their potential as treatments for multiple myeloma.

Withania somnifera
Aloe barbadensis
Multiple myeloma
Network pharmacology
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Conflict of interest
The authors declare that they have no conflict of interest.
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INNOSC Theranostics and Pharmacological Sciences, Electronic ISSN: 2705-0823 Published by AccScience Publishing