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      Molecular Mechanism of the Therapeutic Effect of Peach Blossom against Constipation: An Exploratory Study Based on Network Pharmacology Analysis and Molecular Docking Verification


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          The aim of the study is to verify the active ingredients of peach blossom and to explore the molecular mechanisms of their therapeutic effects against constipation through network pharmacology and molecular docking analysis.


          The potential active ingredients of peach blossom were identified from published literature and the BAT-TCM database, and their potential targets were predicted using the SwissTargetPrediction and PharmMapper platforms. In addition, targets related to constipation were retrieved using OMIM, DrugBank, GeneCards, TTD, and DisGeNET databases. The intersection of drug targets and disease targets was considered as the potential targets of peach blossom in the treatment of constipation. The STRING platform was used to construct a protein interaction network. Gene ontology (GO) functional analysis and KEGG pathway enrichment analysis were performed on key targets using the DAVID database. Molecular docking verification between the active ingredients of peach blossom and the targets was conducted using AutoDock software.


          A total of 33 active ingredients of peach blossom and 185 corresponding targets were identified, and 88 intersection targets were obtained after Venny mapping. These 33 active ingredients (including naringenin, aromadendrin, and cordycepin) in peach blossom may play a role in the treatment of constipation by regulating signaling pathways through targets such as EGFR, VEGFA, ESR1, GSTP1, and PTGS2.


          A variety of active ingredients of peach blossom regulate multiple signaling pathways by acting on targets, which reflects the characteristic of “multiple ingredients-multiple targets-multiple pathways,” thereby playing a role in the treatment of constipation.

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          Most cited references51

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          Cytoscape: a software environment for integrated models of biomolecular interaction networks.

          Cytoscape is an open source software project for integrating biomolecular interaction networks with high-throughput expression data and other molecular states into a unified conceptual framework. Although applicable to any system of molecular components and interactions, Cytoscape is most powerful when used in conjunction with large databases of protein-protein, protein-DNA, and genetic interactions that are increasingly available for humans and model organisms. Cytoscape's software Core provides basic functionality to layout and query the network; to visually integrate the network with expression profiles, phenotypes, and other molecular states; and to link the network to databases of functional annotations. The Core is extensible through a straightforward plug-in architecture, allowing rapid development of additional computational analyses and features. Several case studies of Cytoscape plug-ins are surveyed, including a search for interaction pathways correlating with changes in gene expression, a study of protein complexes involved in cellular recovery to DNA damage, inference of a combined physical/functional interaction network for Halobacterium, and an interface to detailed stochastic/kinetic gene regulatory models.
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            Is Open Access

            SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

            To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur. Drug development involves assessment of absorption, distribution, metabolism and excretion (ADME) increasingly earlier in the discovery process, at a stage when considered compounds are numerous but access to the physical samples is limited. In that context, computer models constitute valid alternatives to experiments. Here, we present the new SwissADME web tool that gives free access to a pool of fast yet robust predictive models for physicochemical properties, pharmacokinetics, drug-likeness and medicinal chemistry friendliness, among which in-house proficient methods such as the BOILED-Egg, iLOGP and Bioavailability Radar. Easy efficient input and interpretation are ensured thanks to a user-friendly interface through the login-free website http://www.swissadme.ch. Specialists, but also nonexpert in cheminformatics or computational chemistry can predict rapidly key parameters for a collection of molecules to support their drug discovery endeavours.
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              Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings


                Author and article information

                Evid Based Complement Alternat Med
                Evid Based Complement Alternat Med
                Evidence-based Complementary and Alternative Medicine : eCAM
                6 April 2023
                6 April 2023
                : 2023
                : 8577485
                1Department of Gastroenterology, The East Division of the First Affiliated Hospital of Sun Yat-sen University, Guangzhou, China
                2School of Traditional Chinese Medicine, Guangdong Pharmaceutical University, Guangzhou, China
                3School of Health, Guangdong Pharmaceutical University, Guangzhou, China
                Author notes

                Academic Editor: Rajeev K. Singla

                Author information
                Copyright © 2023 Bo Ma et al.

                This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

                : 25 September 2022
                : 3 January 2023
                : 16 January 2023
                Funded by: Sun Yat-sen University
                Funded by: Guangdong Pharmaceutical University
                Research Article

                Complementary & Alternative medicine
                Complementary & Alternative medicine


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