An integrated in-silico Pharmaco-BioInformatics approaches to identify synergistic effects of COVID-19 to HIV patients

Md Arju Hossain; Md Habibur Rahman; Habiba Sultana; Asif Ahsan; Saiful Islam Rayhan; Md Imran Hasan; Md Sohel; Pratul Dipta Somadder; Mohammad Ali Moni

doi:10.1016/j.compbiomed.2023.106656

An integrated in-silico Pharmaco-BioInformatics approaches to identify synergistic effects of COVID-19 to HIV patients

Comput Biol Med. 2023 Mar:155:106656. doi: 10.1016/j.compbiomed.2023.106656. Epub 2023 Feb 10.

Authors

Md Arju Hossain¹, Md Habibur Rahman², Habiba Sultana¹, Asif Ahsan¹, Saiful Islam Rayhan³, Md Imran Hasan⁴, Md Sohel³, Pratul Dipta Somadder¹, Mohammad Ali Moni⁵

Affiliations

¹ Department of Biotechnology and Genetic Engineering, Mawlana Bhashani Science and Technology University, Santosh, Tangail, 1902, Bangladesh.
² Department of Computer Science and Engineering, Islamic University, Kushtia, 7003, Bangladesh; Center for Advanced Bioinformatics and Artificial Intelligent Research, Islamic University, Kushtia, 7003, Bangladesh. Electronic address: habib@iu.ac.bd.
³ Department of Biochemistry and Molecular Biology, Mawlana Bhashani Science and Technology University, Santosh, Tangail, 1902, Bangladesh.
⁴ Department of Computer Science and Engineering, Islamic University, Kushtia, 7003, Bangladesh.
⁵ School of Health and Rehabilitation Sciences, Faculty of Health and Behavioural Sciences, The University of Queensland, St Lucia, QLD, 4072, Australia. Electronic address: m.moni@uq.edu.au.

Abstract

Background: With high inflammatory states from both COVID-19 and HIV conditions further result in complications. The ongoing confrontation between these two viral infections can be avoided by adopting suitable management measures.

Purpose: The aim of this study was to figure out the pharmacological mechanism behind apigenin's role in the synergetic effects of COVID-19 to the progression of HIV patients.

Method: We employed computer-aided methods to uncover similar biological targets and signaling pathways associated with COVID-19 and HIV, along with bioinformatics and network pharmacology techniques to assess the synergetic effects of apigenin on COVID-19 to the progression of HIV, as well as pharmacokinetics analysis to examine apigenin's safety in the human body.

Result: Stress-responsive, membrane receptor, and induction pathways were mostly involved in gene ontology (GO) pathways, whereas apoptosis and inflammatory pathways were significantly associated in the Kyoto encyclopedia of genes and genomes (KEGG). The top 20 hub genes were detected utilizing the shortest path ranked by degree method and protein-protein interaction (PPI), as well as molecular docking and molecular dynamics simulation were performed, revealing apigenin's strong interaction with hub proteins (MAPK3, RELA, MAPK1, EP300, and AKT1). Moreover, the pharmacokinetic features of apigenin revealed that it is an effective therapeutic agent with minimal adverse effects, for instance, hepatoxicity.

Conclusion: Synergetic effects of COVID-19 on the progression of HIV may still be a danger to global public health. Consequently, advanced solutions are required to give valid information regarding apigenin as a suitable therapeutic agent for the management of COVID-19 and HIV synergetic effects. However, the findings have yet to be confirmed in patients, suggesting more in vitro and in vivo studies.

Keywords: Apigenin; Bioinformatics; COVID-19; HIV; Hub proteins; MAPK3; Molecular docking and MDS; Pharmacology; RELA.

MeSH terms

Apigenin
COVID-19*
Computational Biology
Drugs, Chinese Herbal*
HIV Infections*
Humans
Molecular Docking Simulation

Substances

Apigenin
Drugs, Chinese Herbal