PREDICTION OF ACTIVE COMPOUNDS OF MUNTINGIA CALABURA AS POTENTIAL TREATMENT FOR CHRONIC OBSTRUCTIVE PULMONARY DISEASES BY NETWORK PHARMACOLOGY INTEGRATED WITH MOLECULAR DOCKING

Nenden Nurhasanah, Fadilah Fadilah, Anton Bahtiar

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Objective: Electronic cigarettes (E-Cigarettes) are often advertised as a safe alternative to smoke cessation. The number of E-Cigarettes users (vapers) has increased in many countries. The health impact of E-Cigarettes research topics still counting constitutes initiating Chronic Obstructive Pulmonary Disease (COPD). This research aimed to analyze the interaction between genes from E-Cigarettes causing COPD with Muntingia Calabura leaves, which has umpteen pharmacological effects through Bioinformatics. Methods: The related genes in E-Cigarettes compounds underlying COPD conditions were screened and intersected towards M. Calabura's genes target. The constructed networks were analyzed for their protein-protein interaction and pathway possibilities. The gene with the best between-ness centrality, closeness centrality, and degree value was validated using molecular docking methods for its interaction with M. Calabura leaves. Results: 12 target genes of M. Calabura and COPD were ALB, MMP-9, ICAM-1, GADPH, VEGFA, MPO, AKT1, ELANE, CXCR2, CFRTR, HSPA1A, and ADRB2. MMP-9 had the best value and then became the gene docked with M. Calabura compounds. The signaling propensity probably was PI3K/AKT pathway. M. Calabura has potentiated as a neutrophil inhibitor to balance protease/anti-protease. From molecular docking analyses, we found that 5,7-Dihydroxy-6-methoxyflavone gave the best conformation with MMP-9 with a binding affinity value of-10 kcal/mol. Conclusion: M. Calabura can be considered a natural source of candidates for COPD treatment.

Original languageEnglish
Pages (from-to)274-279
Number of pages6
JournalInternational Journal of Applied Pharmaceutics
Volume15
Issue number1
DOIs
Publication statusPublished - 1 Jan 2023

Keywords

  • COPD
  • Cytoscape
  • e-cigarettes
  • Molecular docking
  • Muntingia Calabura
  • Protease inhibitor

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