Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico Approach
Carrageenans have demonstrated enhanced antitumor activity upon depolymerization into disaccharides. However, the pharmacological viability of these disaccharides and their mechanisms of antitumor action remains to be fully elucidated. This study aimed to employ computational tools to investigate th...
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MDPI AG
2024-12-01
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| Series: | Marine Drugs |
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| Online Access: | https://www.mdpi.com/1660-3397/23/1/6 |
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| author | Ohana Leticia Tavares Silva Monique Gabriela das Chagas Faustino Alves Hugo Alexandre Oliveira Rocha |
| author_facet | Ohana Leticia Tavares Silva Monique Gabriela das Chagas Faustino Alves Hugo Alexandre Oliveira Rocha |
| author_sort | Ohana Leticia Tavares Silva |
| collection | DOAJ |
| description | Carrageenans have demonstrated enhanced antitumor activity upon depolymerization into disaccharides. However, the pharmacological viability of these disaccharides and their mechanisms of antitumor action remains to be fully elucidated. This study aimed to employ computational tools to investigate the pharmacological properties and molecular targets pertinent to cancer of the disaccharides derived from the primary carrageenans. Analyses of pharmacological properties predicted by the pkCSM and SwissADME servers indicated that the disaccharides possess a favorable pharmacokinetic profile, although they encounter permeability challenges primarily due to their high polarity and low lipophilicity. Target prediction using SwissTarget and PPB2 identified five carbonic anhydrases, which are also targets of oncology drugs, as common targets for the disaccharides. Molecular docking performed with AutoDock Vina revealed that the binding energies of the disaccharides with carbonic anhydrases were comparable to or greater than those of existing drugs that target these lyases. Notably, six of the complexes formed exhibited interactions between the disaccharides and the zinc cofactor, which represents a primary mechanism of inhibition for these targets. Furthermore, molecular dynamics simulations conducted using GROMACS demonstrated a stable interaction between the disaccharides and carbonic anhydrases. These findings offer new insights into the pharmacological properties and mechanisms of action of carrageenan-derived disaccharides, highlighting their potential for further exploration in clinical trials and experimental studies. |
| format | Article |
| id | doaj-art-3e4c4fabf8634555b960a15afc9d562a |
| institution | Kabale University |
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| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
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| series | Marine Drugs |
| spelling | doaj-art-3e4c4fabf8634555b960a15afc9d562a2025-01-24T13:39:26ZengMDPI AGMarine Drugs1660-33972024-12-01231610.3390/md23010006Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico ApproachOhana Leticia Tavares Silva0Monique Gabriela das Chagas Faustino Alves1Hugo Alexandre Oliveira Rocha2Graduate Program in Biochemistry and Molecular Biology, Center of Biosciences, Federal University of Rio Grande do Norte—UFRN, Av. Sen. Salgado Filho, 3000, Natal 59078-900, BrazilGraduate Program in Biochemistry and Molecular Biology, Center of Biosciences, Federal University of Rio Grande do Norte—UFRN, Av. Sen. Salgado Filho, 3000, Natal 59078-900, BrazilGraduate Program in Biochemistry and Molecular Biology, Center of Biosciences, Federal University of Rio Grande do Norte—UFRN, Av. Sen. Salgado Filho, 3000, Natal 59078-900, BrazilCarrageenans have demonstrated enhanced antitumor activity upon depolymerization into disaccharides. However, the pharmacological viability of these disaccharides and their mechanisms of antitumor action remains to be fully elucidated. This study aimed to employ computational tools to investigate the pharmacological properties and molecular targets pertinent to cancer of the disaccharides derived from the primary carrageenans. Analyses of pharmacological properties predicted by the pkCSM and SwissADME servers indicated that the disaccharides possess a favorable pharmacokinetic profile, although they encounter permeability challenges primarily due to their high polarity and low lipophilicity. Target prediction using SwissTarget and PPB2 identified five carbonic anhydrases, which are also targets of oncology drugs, as common targets for the disaccharides. Molecular docking performed with AutoDock Vina revealed that the binding energies of the disaccharides with carbonic anhydrases were comparable to or greater than those of existing drugs that target these lyases. Notably, six of the complexes formed exhibited interactions between the disaccharides and the zinc cofactor, which represents a primary mechanism of inhibition for these targets. Furthermore, molecular dynamics simulations conducted using GROMACS demonstrated a stable interaction between the disaccharides and carbonic anhydrases. These findings offer new insights into the pharmacological properties and mechanisms of action of carrageenan-derived disaccharides, highlighting their potential for further exploration in clinical trials and experimental studies.https://www.mdpi.com/1660-3397/23/1/6sulfated polysaccharidesbioinformaticsred seaweedcancer |
| spellingShingle | Ohana Leticia Tavares Silva Monique Gabriela das Chagas Faustino Alves Hugo Alexandre Oliveira Rocha Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico Approach Marine Drugs sulfated polysaccharides bioinformatics red seaweed cancer |
| title | Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico Approach |
| title_full | Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico Approach |
| title_fullStr | Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico Approach |
| title_full_unstemmed | Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico Approach |
| title_short | Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico Approach |
| title_sort | exploring the pharmacological potential of carrageenan disaccharides as antitumor agents an in silico approach |
| topic | sulfated polysaccharides bioinformatics red seaweed cancer |
| url | https://www.mdpi.com/1660-3397/23/1/6 |
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