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ORIGINAL RESEARCH ARTICLE

Network pharmacology and in silico validation of sesamin targeting AR and MAPK1 in COVID-19 and malaria

Mst. Tania Khatun1† ,  Md. Arju Hossain2† ,  Md. Imran Hasan3 ,  Md. Shohidul Islam3 ,  Md. Ataur Rahman4 ,  Abdel Halim Harrath5 ,  Md. Habibur Rahman3,6* ,  Md Azizul Haque7*
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1 Department of Biotechnology and Genetic Engineering, Faculty of Biological Sciences, Islamic University, Kushtia, Khulna , Bangladesh
2 Department of Biochemistry and Biotechnology, School of Bio-Medical Science, Khwaja Yunus Ali University, Enayetpur, Rajshahi , Bangladesh
3 Department of Computer Science and Engineering, Faculty of Engineering and Technology, Islamic University, Kushtia, Khulna , Bangladesh
4 Department of Oncology, Karmanos Cancer Institute, Wayne State University, Detroit, Michigan , United States of America
5 Department of Zoology, College of Science, King Saud University, Riyadh , Saudi Arabia
6 Center for Advanced Bioinformatics and Artificial Intelligence Research Lab, Islamic University, Kushtia, Khulna , Bangladesh
7 Department of Biotechnology, College of Life and Applied Science, Yeungnam University, Gyeongsan, Gyeongsangbuk-do , Republic of Korea
†These authors contributed equally to this work.
EJMO, 026190207 https://doi.org/10.36922/EJMO026190207
Received: 8 May 2026 | Revised: 15 July 2026 | Accepted: 7 August 2026 | Published online: 14 September 2026
© 2026 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) ( https://creativecommons.org/licenses/by-nc/4.0/ )
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Abstract

Introduction: COVID-19 and malaria may coexist in endemic regions, creating diagnostic and therapeutic challenges, while evidence-based strategies addressing their co-occurrence remain limited.

Objective: This study evaluates sesamin, a natural compound with reported antiviral, antioxidant, anti-inflammatory, and immunomodulatory activities, as a potential multitarget candidate for COVID-19 and malaria.

Methods: Network pharmacology and transcriptomic analyses were used to identify shared targets and pathways among sesamin, COVID-19, and malaria. Molecular docking; absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling; 200-ns molecular dynamics simulations; and molecular mechanics/generalized Born surface area (MM-GBSA) binding free-energy calculations were performed to assess target interactions, dynamic stability, binding energetics, and predicted pharmacokinetic and toxicity properties.

Results: Seventy common differentially expressed genes were identified. Protein–protein interaction analysis highlighted AR, MAPK1, caspase-3, β-catenin, IL-6, HSP90α, and EGFR as key targets. Enrichment analysis linked the genes of these proteins mainly to apoptosis regulation and to FOXO and PI3K–AKT signaling. Sesamin showed favorable docking with MAPK1, AR, EGFR, CASP3, and β-catenin, with docking scores ranging from −10.0 to −8.6 kcal/mol, more favorable than those of the reference ligands. ADMET analysis indicated a potential Ames toxicity signal but no predicted hepatotoxicity or skin sensitization. During the simulations, sesamin remained stable with AR and MAPK1; the AR-bound system showed greater positional stability and lower solvent exposure, whereas the MAPK1-bound system maintained more hydrogen bonds. MM-GBSA analysis showed favorable binding of sesamin to AR (−55.77 kcal/mol) and MAPK1 (−122.17 kcal/mol).

Conclusion: Sesamin may modulate shared immune and inflammatory pathways relevant to COVID-19 and malaria. Its stable interactions with AR and MAPK1 support further investigation, although experimental and clinical validation is required.

Keywords
Sesamin
Malaria
COVID-19
Androgen receptor
Mitogen-activated protein kinase 1
Molecular dynamics simulations
Phosphoinositide 3-kinase/Protein kinase B
Apoptosis
Funding
The authors extend their appreciation to Ongoing Research Funding project number ORF-2026-17, King Saud University, Riyadh, Saudi Arabia.
Conflict of interest
The authors declare no conflicts of interest.
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Eurasian Journal of Medicine and Oncology, Electronic ISSN: 2587-196X Print ISSN: 2587-2400, Published by AccScience Publishing
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