Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from Argyreia capitiformis in the Treatment of Inflammation

Ahmad J Obaidullah; Mohammed M Alanazi; Nawaf A Alsaif; Ashwag S Alanazi; Hussam Albassam; Alanazi Az; Osama I Alwassil; Ali M Alqahtani; Abu Montakim Tareq

doi:10.1155/2022/8037488

Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from Argyreia capitiformis in the Treatment of Inflammation

Evid Based Complement Alternat Med. 2022 Jan 31:2022:8037488. doi: 10.1155/2022/8037488. eCollection 2022.

Authors

Ahmad J Obaidullah¹, Mohammed M Alanazi¹, Nawaf A Alsaif¹, Ashwag S Alanazi², Hussam Albassam³, Alanazi Az³, Osama I Alwassil⁴, Ali M Alqahtani⁵, Abu Montakim Tareq⁶

Affiliations

¹ Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
² Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint Abdulrahman University, Riyadh 84428, Saudi Arabia.
³ Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
⁴ Department of Pharmaceutical Sciences, College of Pharmacy, King Saud bin Abdulaziz University for Health Sciences, Riyadh 11481, Saudi Arabia.
⁵ Department of Pharmacology, College of Pharmacy, King Khalid University, Abha 62529, Saudi Arabia.
⁶ Department of Pharmacy, International Islamic University Chittagong, Chittagong 4318, Bangladesh.

Abstract

The methanolic extract of Argyreia capitiformis stem was examined for anti-inflammatory activities following network pharmacology analysis and molecular docking study. Based on gas chromatography-mass spectrometry (GC-MS) analysis, 49 compounds were identified from the methanolic extract of A. capitiformis stem. A network pharmacology analysis was conducted against the identified compounds, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis and Gene Ontology analysis of biological processes and molecular functions were performed. Six proteins (IL1R1, IRAK4, MYD88, TIRAP, TLR4, and TRAF6) were identified from the KEGG pathway analysis and subjected to molecular docking study. Additionally, six best ligand efficiency compounds and positive control (aspirin) from each protein were evaluated for their stability using the molecular dynamics simulation study. Our study suggested that IL1R1, IRAK4, MYD88, TIRAP, TLR4, and TRAF6 proteins may be targeted by compounds in the methanolic extract of A. capitiformis stem to provide anti-inflammatory effects.