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

NENDEN NURHASANAH; FADILAH FADILAH; ANTON BAHTIAR

doi:10.22159/ijap.2023v15i1.46281

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, e-cigarettes, Muntingia Calabura, Cytoscape, Molecular docking, 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.

Conclusion: M. Calabura can be considered a natural source of candidates for COPD treatment.

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