An integrated network pharmacology approach to discover therapeutic mechanisms of Commiphora wightii for the treatment of Bell’s palsy

Abstract

Bell’s palsy (BP) can result in facial paralysis. Inflammation or injury to the cranial nerves that regulate the facial muscles is primarily responsible for that disease. Commiphora wightii remains recognized as a cure for a few human ailments. This study focused on therapeutic phenomena of C. wightii for the treatment of Bell’s palsy, utilizing the network drug discovery and molecular docking techniques. Active biological constituents of C. wightii were retrieved from literature and independent databases. Potential therapeutic targets (431) of 13 bioactive phytochemicals were fetched via SwissTargetPrediction tool. Putative intersecting targets (855) of Bell’s palsy were computed through the DisGeNET and GeneCards datasets. Subsequently, by the analysis of potential shared targets (87) of C. wightii and Bell’s palsy, a Venn diagram was drawn. DAVID database was used to evaluate gene functional annotations and enriched pathways that are involved in Bell’s palsy. STRING database was used for generating the protein–protein relationship complex. Visual presentations of the interactions of potential targets to active chemical constituents were done by the Cytoscape. Whereas, the conformational research sorted out 10 key targets through the protein–protein interactions network. Moreover, the capacity of therapeutic ingredients to interact with a target inhibiting Bell’s palsy was confirmed by molecular docking, which might ratify the findings of network pharmacology. In the molecular complex of AKT1–cholesterol, a 100-ns simulation unveiled a graceful stability, with a minimal 0.167 Å ligand shift and resilient hydrogen bonds (ASN54 and SER205). The final 20 ns showcased a P1 motif pirouette, gracefully forming aromatic bonds with H165 and W186, underscoring the complex’s dynamic finesse. This study evaluated compound–target interactions and their impact on disease-related genes. It revealed that five genes (AKT1, TNF, MAPK3, EGFR and SRC) of C. wightii might be useful therapeutic targets for the treatment of Bell’s palsy, as well as helping in lowering down the blood pressure.

Communicated by Ramaswamy H. Sarma

Keywords:

• Bell’s palsy
• Commiphora wightii
• bioactive phytochemicals
• network pharmacology
• molecular docking
• molecular dynamic simulations

Acknowledgments

We are thankful to Department of Bioinformatics and Biotechnology, Government College University, Faisalabad, Pakistan for providing computational facilities to complete this project successfully.

Author contributions

IR and HN: conceptualization; AK and HN: methodology; AK and FA: software; AT and MHS: validation; AT and MZ: formal analysis; AT: investigation; IR: resources; AT: data curation; AT and AK: writing—original draft preparation; IR, HN and MZ: writing—review and editing; IR: visualization; HN: supervision; HN and IR: project administration. All authors have read and agreed to the published version of the manuscript.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Institutional review board statement

Not applicable.