Prediction of Active Compounds of Muntingia Calabura as Potential Treatment for Chronic Obstructive Pulmonary Diseases by Network Pharmacology Integrated with Molecular Docking

Authors

  • NENDEN NURHASANAH Department of Pharmacology, Faculty of Pharmacy, Universitas Indonesia, Gedung Fakultas Farmasi Kampus UI Depok 16424, Indonesia https://orcid.org/0000-0001-5572-9382
  • FADILAH FADILAH Department of Medicinal Chemistry, Faculty of Medicine, Universitas In-donesia, Jl. Salemba Raya no 6, Indonesia
  • ANTON BAHTIAR Department of Pharmacology, Faculty of Pharmacy, Universitas Indonesia, Gedung Fakultas Farmasi Kampus UI Depok 16424, Indonesia https://orcid.org/0000-0001-5572-9382

DOI:

https://doi.org/10.22159/ijap.2023v15i1.46281

Keywords:

COPD, Molecular docking, Muntingia Calabura, Network Pharmacology, protease inhibitor

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 betweenness 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.

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Published

04-11-2022

How to Cite

NURHASANAH, N., FADILAH, F., & BAHTIAR, A. (2022). Prediction of Active Compounds of Muntingia Calabura as Potential Treatment for Chronic Obstructive Pulmonary Diseases by Network Pharmacology Integrated with Molecular Docking. International Journal of Applied Pharmaceutics, 15(1). https://doi.org/10.22159/ijap.2023v15i1.46281

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