Interactions between Human Serum Albumin and Sulfadimethoxine Determined Using Spectroscopy and Molecular Docking
Sulfonamides are widely used antibiotics in agricultural production. However, the potential threat of these drugs to human health has increased global concern. Human serum albumin (HSA) is the main reservoir and transporter of exogenous small molecules in humans. In this study, the interaction betwe...
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| Format: | Article |
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MDPI AG
2022-02-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/5/1526 |
| _version_ | 1797474408427683840 |
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| author | Yuai Zhang Yiqing Cao Yan Li Xuemei Zhang |
| author_facet | Yuai Zhang Yiqing Cao Yan Li Xuemei Zhang |
| author_sort | Yuai Zhang |
| collection | DOAJ |
| description | Sulfonamides are widely used antibiotics in agricultural production. However, the potential threat of these drugs to human health has increased global concern. Human serum albumin (HSA) is the main reservoir and transporter of exogenous small molecules in humans. In this study, the interaction between sulfadimethoxine (SMT) and human serum albumin (HSA) was studied using spectroscopy and computer simulation. Our results showed that the hydrogen bonding and van der Waals forces drove SMT to enter the binding site I of HSA spontaneously and resulted in the fluorescence quenching of HSA. The stability of the HSA–SMT complex decreased with an increase in temperature. The binding of SMT to HSA induced alterations in the secondary structure of HSA, where the content of α-helix decreased from 61.0% of the free state to 59.0% of the compound state. The π–π, π–σ, and π–alkyl interactions between HSA and SMT were found to play important roles in maintaining the stability of the complex. |
| first_indexed | 2024-03-09T20:30:36Z |
| format | Article |
| id | doaj.art-ea03712478994e0c9ec31e96b5fb394e |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T20:30:36Z |
| publishDate | 2022-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-ea03712478994e0c9ec31e96b5fb394e2023-11-23T23:25:43ZengMDPI AGMolecules1420-30492022-02-01275152610.3390/molecules27051526Interactions between Human Serum Albumin and Sulfadimethoxine Determined Using Spectroscopy and Molecular DockingYuai Zhang0Yiqing Cao1Yan Li2Xuemei Zhang3Department of Pharmacology, School of Pharmacy, Fudan University, Shanghai 201203, ChinaDepartment of Pharmaceutical Analysis, School of Pharmacy, Fudan University, Shanghai 201203, ChinaDepartment of Pharmaceutical Analysis, School of Pharmacy, Fudan University, Shanghai 201203, ChinaDepartment of Pharmacology, School of Pharmacy, Fudan University, Shanghai 201203, ChinaSulfonamides are widely used antibiotics in agricultural production. However, the potential threat of these drugs to human health has increased global concern. Human serum albumin (HSA) is the main reservoir and transporter of exogenous small molecules in humans. In this study, the interaction between sulfadimethoxine (SMT) and human serum albumin (HSA) was studied using spectroscopy and computer simulation. Our results showed that the hydrogen bonding and van der Waals forces drove SMT to enter the binding site I of HSA spontaneously and resulted in the fluorescence quenching of HSA. The stability of the HSA–SMT complex decreased with an increase in temperature. The binding of SMT to HSA induced alterations in the secondary structure of HSA, where the content of α-helix decreased from 61.0% of the free state to 59.0% of the compound state. The π–π, π–σ, and π–alkyl interactions between HSA and SMT were found to play important roles in maintaining the stability of the complex.https://www.mdpi.com/1420-3049/27/5/1526sulfadimethoxinemolecular dockingspectroscopyhuman serum albumin |
| spellingShingle | Yuai Zhang Yiqing Cao Yan Li Xuemei Zhang Interactions between Human Serum Albumin and Sulfadimethoxine Determined Using Spectroscopy and Molecular Docking Molecules sulfadimethoxine molecular docking spectroscopy human serum albumin |
| title | Interactions between Human Serum Albumin and Sulfadimethoxine Determined Using Spectroscopy and Molecular Docking |
| title_full | Interactions between Human Serum Albumin and Sulfadimethoxine Determined Using Spectroscopy and Molecular Docking |
| title_fullStr | Interactions between Human Serum Albumin and Sulfadimethoxine Determined Using Spectroscopy and Molecular Docking |
| title_full_unstemmed | Interactions between Human Serum Albumin and Sulfadimethoxine Determined Using Spectroscopy and Molecular Docking |
| title_short | Interactions between Human Serum Albumin and Sulfadimethoxine Determined Using Spectroscopy and Molecular Docking |
| title_sort | interactions between human serum albumin and sulfadimethoxine determined using spectroscopy and molecular docking |
| topic | sulfadimethoxine molecular docking spectroscopy human serum albumin |
| url | https://www.mdpi.com/1420-3049/27/5/1526 |
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