In silico analysis of human CYP1A1 protein and microplastics interaction
Abstract Microplastics (MPs) are ubiquitous environmental pollutants, raising significant concerns about their potential impacts on human health. Cytochrome P450 1A1 (CYP1A1) plays a crucial role in the biotransformation and detoxification of xenobiotics, including some pollutants. Understanding the...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Springer
2025-07-01
|
| Series: | Discover Chemistry |
| Subjects: | |
| Online Access: | https://doi.org/10.1007/s44371-025-00244-6 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849343053197737984 |
|---|---|
| author | Faijunnesa Rashid Mustafizur Rahman Mukul Chandra Sarker Israt Jahan Tonny Md. Arman Khan Muhammad Ataullah |
| author_facet | Faijunnesa Rashid Mustafizur Rahman Mukul Chandra Sarker Israt Jahan Tonny Md. Arman Khan Muhammad Ataullah |
| author_sort | Faijunnesa Rashid |
| collection | DOAJ |
| description | Abstract Microplastics (MPs) are ubiquitous environmental pollutants, raising significant concerns about their potential impacts on human health. Cytochrome P450 1A1 (CYP1A1) plays a crucial role in the biotransformation and detoxification of xenobiotics, including some pollutants. Understanding the interaction between MPs and CYP1A1 is critical, as altered CYP1A1 activity can have significant toxicological consequences. This study employed molecular docking to investigate the binding affinities and interactions of eight commonly encountered MPs (polystyrene, polymethyl methacrylate, polyvinyl chloride, polyethylene, polyurethane, polyethylene terephthalate, polychloroprene, and polycarbonate), representing a range of polymer types, with CYP1A1. Molecular docking of the MPs (structures obtained from PubChem) to CYP1A1 (PDB ID: 4I8V) was performed using PyRx. The binding affinities (ΔG kcal/mol) ranged from − 2.3 (polyethylene) to– 7.4 (polycarbonate), with the following ranking: polycarbonate (– 7.4) > polyethylene terephthalate (– 7.1) > polystyrene (– 6.8) > polymethyl methacrylate (– 4.7) > polychloroprene (– 4.5) > polyurethane (– 4.1) > polyvinyl chloride (– 2.8) > polyethylene (– 2.3) These results suggest that certain MPs have a higher propensity to bind to CYP1A1, indicating a potential for altered enzyme activity and subsequent toxicological effects related to altered CYP1A1 activity, such as increased susceptibility to other environmental toxins or disruption of normal metabolic processes. Hydrophobic interactions and hydrogen bonding were key contributors to the binding affinities. This study provides valuable insights into the potential interactions between MPs andCYP1A1, highlighting the need for further in vitro and in vivo research to understand the implications for human health and environmental impact. |
| format | Article |
| id | doaj-art-161e077774e34ff4b63bea6f7ec21b50 |
| institution | Kabale University |
| issn | 3005-1193 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Springer |
| record_format | Article |
| series | Discover Chemistry |
| spelling | doaj-art-161e077774e34ff4b63bea6f7ec21b502025-08-20T03:43:11ZengSpringerDiscover Chemistry3005-11932025-07-012111610.1007/s44371-025-00244-6In silico analysis of human CYP1A1 protein and microplastics interactionFaijunnesa Rashid0Mustafizur Rahman1Mukul Chandra Sarker2Israt Jahan Tonny3Md. Arman Khan4Muhammad Ataullah5Department of Biotechnology and Genetic Engineering (BGE), Noakhali Science and Technology University (NSTU)Department of Environmental Science and Disaster Management (ESDM), Noakhali Science and Technology University (NSTU)Department of Environmental Science and Disaster Management (ESDM), Noakhali Science and Technology University (NSTU)Department of Environmental Science, Bangladesh Agricultural UniversityDepartment of Environmental Science and Disaster Management (ESDM), Noakhali Science and Technology University (NSTU)Department of Oral and Maxillofacial Pathology Division Under the Department of Oral and Maxillofacial Surgery, Bangladesh Medical University (BMU)Abstract Microplastics (MPs) are ubiquitous environmental pollutants, raising significant concerns about their potential impacts on human health. Cytochrome P450 1A1 (CYP1A1) plays a crucial role in the biotransformation and detoxification of xenobiotics, including some pollutants. Understanding the interaction between MPs and CYP1A1 is critical, as altered CYP1A1 activity can have significant toxicological consequences. This study employed molecular docking to investigate the binding affinities and interactions of eight commonly encountered MPs (polystyrene, polymethyl methacrylate, polyvinyl chloride, polyethylene, polyurethane, polyethylene terephthalate, polychloroprene, and polycarbonate), representing a range of polymer types, with CYP1A1. Molecular docking of the MPs (structures obtained from PubChem) to CYP1A1 (PDB ID: 4I8V) was performed using PyRx. The binding affinities (ΔG kcal/mol) ranged from − 2.3 (polyethylene) to– 7.4 (polycarbonate), with the following ranking: polycarbonate (– 7.4) > polyethylene terephthalate (– 7.1) > polystyrene (– 6.8) > polymethyl methacrylate (– 4.7) > polychloroprene (– 4.5) > polyurethane (– 4.1) > polyvinyl chloride (– 2.8) > polyethylene (– 2.3) These results suggest that certain MPs have a higher propensity to bind to CYP1A1, indicating a potential for altered enzyme activity and subsequent toxicological effects related to altered CYP1A1 activity, such as increased susceptibility to other environmental toxins or disruption of normal metabolic processes. Hydrophobic interactions and hydrogen bonding were key contributors to the binding affinities. This study provides valuable insights into the potential interactions between MPs andCYP1A1, highlighting the need for further in vitro and in vivo research to understand the implications for human health and environmental impact.https://doi.org/10.1007/s44371-025-00244-6Molecular dockingMolecular simulationMPs toxicityIn silico analysis |
| spellingShingle | Faijunnesa Rashid Mustafizur Rahman Mukul Chandra Sarker Israt Jahan Tonny Md. Arman Khan Muhammad Ataullah In silico analysis of human CYP1A1 protein and microplastics interaction Discover Chemistry Molecular docking Molecular simulation MPs toxicity In silico analysis |
| title | In silico analysis of human CYP1A1 protein and microplastics interaction |
| title_full | In silico analysis of human CYP1A1 protein and microplastics interaction |
| title_fullStr | In silico analysis of human CYP1A1 protein and microplastics interaction |
| title_full_unstemmed | In silico analysis of human CYP1A1 protein and microplastics interaction |
| title_short | In silico analysis of human CYP1A1 protein and microplastics interaction |
| title_sort | in silico analysis of human cyp1a1 protein and microplastics interaction |
| topic | Molecular docking Molecular simulation MPs toxicity In silico analysis |
| url | https://doi.org/10.1007/s44371-025-00244-6 |
| work_keys_str_mv | AT faijunnesarashid insilicoanalysisofhumancyp1a1proteinandmicroplasticsinteraction AT mustafizurrahman insilicoanalysisofhumancyp1a1proteinandmicroplasticsinteraction AT mukulchandrasarker insilicoanalysisofhumancyp1a1proteinandmicroplasticsinteraction AT isratjahantonny insilicoanalysisofhumancyp1a1proteinandmicroplasticsinteraction AT mdarmankhan insilicoanalysisofhumancyp1a1proteinandmicroplasticsinteraction AT muhammadataullah insilicoanalysisofhumancyp1a1proteinandmicroplasticsinteraction |