Prediction of Active Compounds of Muntingia Calabura as Potential Treat-Ment for Chronic Obstructive Pulmonary Diseases by Network Pharmacology Integrated With Molecular Docking

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.

Structural Prediction of Human Zip 2 and Zip4 Based on Homology Modelling and Molecular Simulation

“…to intracellular and vice versa. More than half of the ZIP transporters have His-rich sequences found in the cytoplasmic part of the intracellular loop between TMDs III and IV [17]. The presence of this loop has its role in the ZIP transporter family.…”

“…Molecular docking was performed using AutoDock Vina software with AutoDock Tools 1.5.6 (www.vina.scripps.edu). The peptide structure was visualized and prepared using MarvinSketch 20.12 (www.chemaxon.com), while the target protein structure was visualized and prepared using Biovia Discovery Studio 19.1.0 (www.3ds.com) [17]. The 2D structure of Zn-carnosine is as follows fig.…”

Exploration of the Active Compounds of Moringa Oleifera Lam as Hiv-1 Reverse Transcriptase Inhibitor: A Network Pharmacology and Molecular Docking Approach

“…Following this, the results of molecular docking were visualized, and the nonbonding interactions between protein-ligand complexes and docking poses were assessed using BIOVIA Discovery Studio Client 2021 [27]. The conformation with the most negative binding affinity (in kcal/mol) and RSMD value closest to 0 was selected as the lead compound [31].…”