Page 90 - ITPS-7-1

INNOSC Theranostics

and Pharmacological Sciences

ORIGINAL RESEARCH ARTICLE
Network pharmacology-based findings

of the immunomodulatory activity of
phytocompounds from Withania somnifera and

Aloe barbadensis

Funmilayo I. D. Afolayan*, Deborah G. Joseph, and Ridwan A. Salaam
Department of Zoology, University of Ibadan, Nigeria

Abstract
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,
*Corresponding author:
Funmilayo I. D. Afolayan their potential targets were predicted through in silico ADMET property prediction
(fidifede@gmail.com) models. Network pharmacology was utilized to establish a “compound-protein/
Citation: Afolayan FID, Joseph DG, gene-disease” network and reveal the regulatory mechanism of small molecules in
Salaam RA, 2024, Network a high-throughput manner through STRING, Cytohubba plugin in Cytoscape, and
pharmacology-based findings of the g: Profiler software. A molecular docking simulation was performed to examine
the immunomodulatory activity of
phytocompounds from Withania the binding affinity between the selected hub targets and bioactives. The findings
somnifera and Aloe barbadensis. showed that phytocompounds derived from the W. somnifera and A. barbadensis
INNOSC Theranostics and exhibit immunomodulatory effects by inhibiting specific protein targets, notably
Pharmacological Sciences, 7(1): 1076.
https://doi.org/10.36922/itps.1076 AKT1, HCK, JAK2, PDPK1, KIT, and IL2. Molecular docking analysis further revealed
the potential of withanolide G, somniferine, and somniferanolide as promising
Received: June 13, 2023 immunomodulatory compounds against HCK, JAK2, and PDPK1 proteins, which
Accepted: August 16, 2023 are involved in multiple myeloma pathways, encompassing the PI3K-Akt signaling
Published Online: September 14, pathway, NOD-like receptor signaling pathway, and Toll-like receptor signaling
2023 pathway. In conclusion, these compounds are recommended for further in vivo and
Copyright: © 2023 Author(s). in vitro investigations to ascertain their potential as treatments for multiple myeloma.
This is an Open-Access article
distributed under the terms of the
Creative Commons Attribution Keywords: Immunomodulation; Withania somnifera; Aloe barbadensis; Phytocompounds;
License, permitting distribution, Multiple myeloma; Network pharmacology
and reproduction in any medium,
provided the original work is
properly cited.
Publisher’s Note: AccScience 1. Introduction
Publishing remains neutral with
regard to jurisdictional claims in
published maps and institutional The human body is protected by various non-specific defense mechanisms against
affiliations. infections and intruders, notably pathogens. On breaching the mucosal surface barrier,

Volume 7 Issue 1 (2024) 1 https://doi.org/10.36922/itps.1076