Effect of bioactive compounds of Mucuna pruriens on proteins of Wnt/β catenin pathway in pulmonary hypertension by in silico approach
Modulation of the Wnt/β-catenin signaling pathway may aid in discovering new medications for the effective management of pulmonary artery hypertension (PAH). Given the therapeutic potential of Mucuna pruriens in several diseases, the present study aimed to analyze interactions of different bioactive...
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| Veröffentlicht in: | In silico pharmacology 2024-11, Vol.12 (2), p.110, Article 110 |
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| description | Modulation of the Wnt/β-catenin signaling pathway may aid in discovering new medications for the effective management of pulmonary artery hypertension (PAH). Given the therapeutic potential of Mucuna pruriens in several diseases, the present study aimed to analyze interactions of different bioactive compounds of Mucuna pruriens plant seeds with Wnt/β-catenin pathway targeting its various components like Wnt 3a, Frizzled 1, LRP 5/6, β-catenin, Disheveled, cyclin D1 by in silico analysis. The proposed work is based on computational analysis including ADME/T properties, by a Swiss ADME server. To understand the molecular interaction pattern Schrodinger, suit a stand-alone software was used to predict the interaction of bioactive molecules of
Mucuna Pruriens
with target proteins that are involved in Wnt/ β catenin pathway. Further, the simulation pattern of the top docked complex was subjected to MD simulation in Desmond for 100 ns. Bioactive molecules from Mucuna Pruriens have drug-like properties and minimal toxicity. Further, the docking study revealed that among the nine compounds, three compounds (Gallic acid, L-dopa, and β-sitosterol) showed good interaction with target proteins. As gallic acid showed good interaction with all target proteins, the docked complex was subjected to MD simulation which was stable throughout the simulation time in terms of RMSD and RMSF. These findings suggest that the bioactive molecules of
Mucuna pruriens
compounds have potential therapeutic value in the treatment of pulmonary vascular disease. Further, in vivo and in vitro studies are necessary to determine its efficacy and validate its pharmacological activity conclusively. |
| doi_str_mv | 10.1007/s40203-024-00263-8 |
| format | Article |
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Mucuna Pruriens
with target proteins that are involved in Wnt/ β catenin pathway. Further, the simulation pattern of the top docked complex was subjected to MD simulation in Desmond for 100 ns. Bioactive molecules from Mucuna Pruriens have drug-like properties and minimal toxicity. Further, the docking study revealed that among the nine compounds, three compounds (Gallic acid, L-dopa, and β-sitosterol) showed good interaction with target proteins. As gallic acid showed good interaction with all target proteins, the docked complex was subjected to MD simulation which was stable throughout the simulation time in terms of RMSD and RMSF. These findings suggest that the bioactive molecules of
Mucuna pruriens
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Mucuna Pruriens
with target proteins that are involved in Wnt/ β catenin pathway. Further, the simulation pattern of the top docked complex was subjected to MD simulation in Desmond for 100 ns. Bioactive molecules from Mucuna Pruriens have drug-like properties and minimal toxicity. Further, the docking study revealed that among the nine compounds, three compounds (Gallic acid, L-dopa, and β-sitosterol) showed good interaction with target proteins. As gallic acid showed good interaction with all target proteins, the docked complex was subjected to MD simulation which was stable throughout the simulation time in terms of RMSD and RMSF. These findings suggest that the bioactive molecules of
Mucuna pruriens
compounds have potential therapeutic value in the treatment of pulmonary vascular disease. Further, in vivo and in vitro studies are necessary to determine its efficacy and validate its pharmacological activity conclusively.</description><subject>Biocompatibility</subject><subject>Biological activity</subject><subject>Biomedical and Life Sciences</subject><subject>Biomedical Engineering and Bioengineering</subject><subject>Biomedicine</subject><subject>Cellular and Medical Topics</subject><subject>Computational Science and Engineering</subject><subject>Effectiveness</subject><subject>Gallic acid</subject><subject>Hypertension</subject><subject>In vivo methods and tests</subject><subject>Medicinal Chemistry</subject><subject>Molecular interactions</subject><subject>Original Research</subject><subject>Pattern analysis</subject><subject>Pharmacology</subject><subject>Pharmacology/Toxicology</subject><subject>Physiological</subject><subject>Proteins</subject><subject>Pulmonary arteries</subject><subject>Simulation</subject><issn>2193-9616</issn><issn>2193-9616</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNp9kU1uFDEQhS0EIlGSC7BALbFh06T81-5eoigQpCA2ibK0bLfNOOq2G7sNmgtwIA7CmeKZCT9iwcqlel-9Kush9ALDGwwgzjMDArQFwloA0tG2f4KOCR5oO3S4e_pXfYTOcr4HAIyJYD1-jo7owAUn0B-j75fOWbM20TXaR2VW_9U2Js5LLGHMu_bHYkpQzZJK8jbUVqh1XK0Pe_kurOc_fzRGrTb4Kql1801tm11ZpjkGlbbNZrvYVPXs67Dei9lP3sRGLdVLmc0peubUlO3Z43uCbt9d3lxctdef3n-4eHvdGixw3wrmDBkwF8waO_SaUzUooUE4plRnXCdGrt1oMFcjZzBSYINimjA8aNDA6Al6ffCta78Um1c5-2zsNKlgY8mSYop7zjDrKvrqH_Q-lhTqdTsKuICKVYocKJNizsk6uSQ_109LDHIXlDwEJWtQch-U7OvQy0fromc7_h75FUsF6AHIVQqfbfqz-z-2DxTJoBA</recordid><startdate>20241119</startdate><enddate>20241119</enddate><creator>Bhosle, Supriya</creator><creator>Bagali, Shrilaxmi</creator><creator>Parvatikar, Prachi P.</creator><creator>Das, Kusal K.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>8AO</scope><scope>8FE</scope><scope>8FG</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>JQ2</scope><scope>K7-</scope><scope>K9.</scope><scope>M0S</scope><scope>P5Z</scope><scope>P62</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-8040-3827</orcidid></search><sort><creationdate>20241119</creationdate><title>Effect of bioactive compounds of Mucuna pruriens on proteins of Wnt/β catenin pathway in pulmonary hypertension by in silico approach</title><author>Bhosle, Supriya ; Bagali, Shrilaxmi ; Parvatikar, Prachi P. ; Das, Kusal K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1718-74fc291574ece98b53a9a7b07f4aa6cf67d5bfdc15ad540d3049a4b2419b0b043</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Biocompatibility</topic><topic>Biological activity</topic><topic>Biomedical and Life Sciences</topic><topic>Biomedical Engineering and Bioengineering</topic><topic>Biomedicine</topic><topic>Cellular and Medical Topics</topic><topic>Computational Science and Engineering</topic><topic>Effectiveness</topic><topic>Gallic acid</topic><topic>Hypertension</topic><topic>In vivo methods and tests</topic><topic>Medicinal Chemistry</topic><topic>Molecular interactions</topic><topic>Original Research</topic><topic>Pattern analysis</topic><topic>Pharmacology</topic><topic>Pharmacology/Toxicology</topic><topic>Physiological</topic><topic>Proteins</topic><topic>Pulmonary arteries</topic><topic>Simulation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bhosle, Supriya</creatorcontrib><creatorcontrib>Bagali, Shrilaxmi</creatorcontrib><creatorcontrib>Parvatikar, Prachi P.</creatorcontrib><creatorcontrib>Das, Kusal K.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>ProQuest Pharma Collection</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Computer Science Collection</collection><collection>Computer Science Database</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>MEDLINE - Academic</collection><jtitle>In silico pharmacology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bhosle, Supriya</au><au>Bagali, Shrilaxmi</au><au>Parvatikar, Prachi P.</au><au>Das, Kusal K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effect of bioactive compounds of Mucuna pruriens on proteins of Wnt/β catenin pathway in pulmonary hypertension by in silico approach</atitle><jtitle>In silico pharmacology</jtitle><stitle>In Silico Pharmacol</stitle><addtitle>In Silico Pharmacol</addtitle><date>2024-11-19</date><risdate>2024</risdate><volume>12</volume><issue>2</issue><spage>110</spage><pages>110-</pages><artnum>110</artnum><issn>2193-9616</issn><eissn>2193-9616</eissn><abstract>Modulation of the Wnt/β-catenin signaling pathway may aid in discovering new medications for the effective management of pulmonary artery hypertension (PAH). 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Mucuna Pruriens
with target proteins that are involved in Wnt/ β catenin pathway. Further, the simulation pattern of the top docked complex was subjected to MD simulation in Desmond for 100 ns. Bioactive molecules from Mucuna Pruriens have drug-like properties and minimal toxicity. Further, the docking study revealed that among the nine compounds, three compounds (Gallic acid, L-dopa, and β-sitosterol) showed good interaction with target proteins. As gallic acid showed good interaction with all target proteins, the docked complex was subjected to MD simulation which was stable throughout the simulation time in terms of RMSD and RMSF. These findings suggest that the bioactive molecules of
Mucuna pruriens
compounds have potential therapeutic value in the treatment of pulmonary vascular disease. Further, in vivo and in vitro studies are necessary to determine its efficacy and validate its pharmacological activity conclusively.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>39575208</pmid><doi>10.1007/s40203-024-00263-8</doi><orcidid>https://orcid.org/0000-0001-8040-3827</orcidid></addata></record> |
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| subjects | Biocompatibility Biological activity Biomedical and Life Sciences Biomedical Engineering and Bioengineering Biomedicine Cellular and Medical Topics Computational Science and Engineering Effectiveness Gallic acid Hypertension In vivo methods and tests Medicinal Chemistry Molecular interactions Original Research Pattern analysis Pharmacology Pharmacology/Toxicology Physiological Proteins Pulmonary arteries Simulation |
| title | Effect of bioactive compounds of Mucuna pruriens on proteins of Wnt/β catenin pathway in pulmonary hypertension by in silico approach |
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