TY - JOUR
T1 - PREDICTION OF ACTIVE COMPOUNDS OF MUNTINGIA CALABURA AS POTENTIAL TREATMENT FOR CHRONIC OBSTRUCTIVE PULMONARY DISEASES BY NETWORK PHARMACOLOGY INTEGRATED WITH MOLECULAR DOCKING
AU - Nurhasanah, Nenden
AU - Fadilah, Fadilah
AU - Bahtiar, Anton
N1 - Funding Information:
This research was supported by The Ministry of Research and Technology/BRIN Republic of Indonesia 2021. NKB 058/UN2. RST/HKP.05.00/2021.
Publisher Copyright:
© 2023 The Authors.
PY - 2023/1/1
Y1 - 2023/1/1
N2 - 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.
AB - 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.
KW - COPD
KW - Cytoscape
KW - e-cigarettes
KW - Molecular docking
KW - Muntingia Calabura
KW - Protease inhibitor
UR - http://www.scopus.com/inward/record.url?scp=85146293113&partnerID=8YFLogxK
U2 - 10.22159/ijap.2023v15i1.46281
DO - 10.22159/ijap.2023v15i1.46281
M3 - Article
AN - SCOPUS:85146293113
SN - 0975-7058
VL - 15
SP - 274
EP - 279
JO - International Journal of Applied Pharmaceutics
JF - International Journal of Applied Pharmaceutics
IS - 1
ER -