INVESTIGATING CHOLAGOGUE AND CHOLERETIC ACTIVITY OF PEUMUS BOLDUS
This study aimed to utilize molecular modeling and theoretical chemistry methods to contribute to the elucidation of the mechanism of action of boldine, an alkaloid present in the Peumus boldo plant. Boldo holds a special place in traditional medicinal practices throughout Brazil and has been offici...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2025-01-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000300319&lng=en&tlng=en |
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| author | Raphael S. F. Silva Marcus Vinícius H. Faria Joyce F. S. D. de Almeida Tanos C. C. França |
| author_facet | Raphael S. F. Silva Marcus Vinícius H. Faria Joyce F. S. D. de Almeida Tanos C. C. França |
| author_sort | Raphael S. F. Silva |
| collection | DOAJ |
| description | This study aimed to utilize molecular modeling and theoretical chemistry methods to contribute to the elucidation of the mechanism of action of boldine, an alkaloid present in the Peumus boldo plant. Boldo holds a special place in traditional medicinal practices throughout Brazil and has been officially recognized as medicinal plant. It is traditionally indicated for choleretic and cholagogue effects, among other digestive disorders. Literature has provided experimental evidence demonstrating that boldine can bind to the farnesoid X receptor, a key player in the production and excretion of bile. Our in silico study revealed that boldine exhibits stable non-bonded interactions like those calculated for the endogenous ligand chenodeoxycholic acid and the synthetic agonist colifexor, supporting what has been experimentally observed in the literature. The packages MOPAC, AutoDock, GROMACS and g_mmpbsa were employed for structural optimization, molecular docking, molecular dynamics and bond energy calculations respectively. This study demonstrates the application of theoretical chemistry and molecular modeling methods, including molecular docking, molecular dynamics, and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), in identifying molecular targets and providing insights into the bioactivities of natural products. |
| format | Article |
| id | doaj-art-3f92de0d6a1b4622a7cc296849a711ce |
| institution | Kabale University |
| issn | 1678-7064 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj-art-3f92de0d6a1b4622a7cc296849a711ce2025-02-04T07:36:42ZengSociedade Brasileira de QuímicaQuímica Nova1678-70642025-01-0148310.21577/0100-4042.20250091INVESTIGATING CHOLAGOGUE AND CHOLERETIC ACTIVITY OF PEUMUS BOLDUSRaphael S. F. Silvahttps://orcid.org/0000-0002-9590-6387Marcus Vinícius H. FariaJoyce F. S. D. de AlmeidaTanos C. C. Françahttps://orcid.org/0000-0002-6048-8103This study aimed to utilize molecular modeling and theoretical chemistry methods to contribute to the elucidation of the mechanism of action of boldine, an alkaloid present in the Peumus boldo plant. Boldo holds a special place in traditional medicinal practices throughout Brazil and has been officially recognized as medicinal plant. It is traditionally indicated for choleretic and cholagogue effects, among other digestive disorders. Literature has provided experimental evidence demonstrating that boldine can bind to the farnesoid X receptor, a key player in the production and excretion of bile. Our in silico study revealed that boldine exhibits stable non-bonded interactions like those calculated for the endogenous ligand chenodeoxycholic acid and the synthetic agonist colifexor, supporting what has been experimentally observed in the literature. The packages MOPAC, AutoDock, GROMACS and g_mmpbsa were employed for structural optimization, molecular docking, molecular dynamics and bond energy calculations respectively. This study demonstrates the application of theoretical chemistry and molecular modeling methods, including molecular docking, molecular dynamics, and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), in identifying molecular targets and providing insights into the bioactivities of natural products.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000300319&lng=en&tlng=enboldinebilefarnesoid X receptormolecular modeling. |
| spellingShingle | Raphael S. F. Silva Marcus Vinícius H. Faria Joyce F. S. D. de Almeida Tanos C. C. França INVESTIGATING CHOLAGOGUE AND CHOLERETIC ACTIVITY OF PEUMUS BOLDUS Química Nova boldine bile farnesoid X receptor molecular modeling. |
| title | INVESTIGATING CHOLAGOGUE AND CHOLERETIC ACTIVITY OF PEUMUS BOLDUS |
| title_full | INVESTIGATING CHOLAGOGUE AND CHOLERETIC ACTIVITY OF PEUMUS BOLDUS |
| title_fullStr | INVESTIGATING CHOLAGOGUE AND CHOLERETIC ACTIVITY OF PEUMUS BOLDUS |
| title_full_unstemmed | INVESTIGATING CHOLAGOGUE AND CHOLERETIC ACTIVITY OF PEUMUS BOLDUS |
| title_short | INVESTIGATING CHOLAGOGUE AND CHOLERETIC ACTIVITY OF PEUMUS BOLDUS |
| title_sort | investigating cholagogue and choleretic activity of peumus boldus |
| topic | boldine bile farnesoid X receptor molecular modeling. |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000300319&lng=en&tlng=en |
| work_keys_str_mv | AT raphaelsfsilva investigatingcholagogueandcholereticactivityofpeumusboldus AT marcusviniciushfaria investigatingcholagogueandcholereticactivityofpeumusboldus AT joycefsddealmeida investigatingcholagogueandcholereticactivityofpeumusboldus AT tanosccfranca investigatingcholagogueandcholereticactivityofpeumusboldus |