Prediction of Aflatoxin-B1 (AFB1) Molecular Mechanism Network and Interaction to Oncoproteins Growth Factor in Hepatocellular Carcinoma
Aflatoxin-B1 (AFB1) is a common contaminant for staple foods during the storage process. Chronic exposure to AFB1 is widely known to induce the development of hepatocellular carcinoma (HCC). However, there is a lack of understanding of AFBi role in HCC mechanism. This research aims to identify prote...
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Journal of Pure and Applied Microbiology
2022-09-01
|
| Series: | Journal of Pure and Applied Microbiology |
| Subjects: | |
| Online Access: | https://microbiologyjournal.org/prediction-of-aflatoxin-b1-afb1-molecular-mechanism-network-and-interaction-to-oncoproteins-growth-factor-in-hepatocellular-carcinoma/ |
| _version_ | 1828342766174732288 |
|---|---|
| author | Yulanda Antonius Viol Dhea Kharisma Muhammad Hermawan Widyananda Arif Nur Muhammad Ansori Joko Pebrianto Trinugroho Md. Emdad Ullah Sin War Naw Vikash Jakhmola Mariana Wahjudi |
| author_facet | Yulanda Antonius Viol Dhea Kharisma Muhammad Hermawan Widyananda Arif Nur Muhammad Ansori Joko Pebrianto Trinugroho Md. Emdad Ullah Sin War Naw Vikash Jakhmola Mariana Wahjudi |
| author_sort | Yulanda Antonius |
| collection | DOAJ |
| description | Aflatoxin-B1 (AFB1) is a common contaminant for staple foods during the storage process. Chronic exposure to AFB1 is widely known to induce the development of hepatocellular carcinoma (HCC). However, there is a lack of understanding of AFBi role in HCC mechanism. This research aims to identify protein(s) in HCC that might interact with AFB1 and to predict the pathway effected by AFB1. Analyses were performed using bioinformatics tools. SMILES notation of AFB1 was submitted into Swiss Target Prediction. Interaction among predicted proteins were analyzed by using STRING. The 3D structure of target protein was constructed by homology modeling. Reverse docking was performed, and the result was ranked based on binding affinity score. Furthermore, protein interaction network was constructed and analyzed by using Cytoscape. Results showed that three protein groups were predicted as target of AFB1, such as kinases, phosphatases, and G protein-coupled receptor with probability of 46.7%, 20%, and 6.7%, respectively. Seven proteins of kinases were strongly related to HCC, including RAF1, MAPK1, MAPK3, AKT1, EGFR, GSK3B, and mTOR. Reverse docking considered the AKT1-AFB1 as the most potential complex with the lowest affinity score -10.2 kcal.mol-1. It has hydrophobic bonds in Trp80, Val270, Tyr272, Asp292, Thr211, Leu210, Leu264, and Lys268 residues, whereas hydrogen bond in Ser205 residues. Moreover, further analysis demonstrated that interaction of AKT1-AFB1 is related to the metastasis pathway in HCC mechanism. |
| first_indexed | 2024-04-13T23:33:10Z |
| format | Article |
| id | doaj.art-324008ccff984ac19bf56145580268aa |
| institution | Directory Open Access Journal |
| issn | 0973-7510 2581-690X |
| language | English |
| last_indexed | 2024-04-13T23:33:10Z |
| publishDate | 2022-09-01 |
| publisher | Journal of Pure and Applied Microbiology |
| record_format | Article |
| series | Journal of Pure and Applied Microbiology |
| spelling | doaj.art-324008ccff984ac19bf56145580268aa2022-12-22T02:24:49ZengJournal of Pure and Applied MicrobiologyJournal of Pure and Applied Microbiology0973-75102581-690X2022-09-0116318441854https://doi.org/10.22207/JPAM.16.3.29Prediction of Aflatoxin-B1 (AFB1) Molecular Mechanism Network and Interaction to Oncoproteins Growth Factor in Hepatocellular CarcinomaYulanda AntoniusViol Dhea KharismaMuhammad Hermawan WidyanandaArif Nur Muhammad AnsoriJoko Pebrianto TrinugrohoMd. Emdad UllahSin War NawVikash JakhmolaMariana Wahjudihttps://orcid.org/0000-0002-5861-2566Aflatoxin-B1 (AFB1) is a common contaminant for staple foods during the storage process. Chronic exposure to AFB1 is widely known to induce the development of hepatocellular carcinoma (HCC). However, there is a lack of understanding of AFBi role in HCC mechanism. This research aims to identify protein(s) in HCC that might interact with AFB1 and to predict the pathway effected by AFB1. Analyses were performed using bioinformatics tools. SMILES notation of AFB1 was submitted into Swiss Target Prediction. Interaction among predicted proteins were analyzed by using STRING. The 3D structure of target protein was constructed by homology modeling. Reverse docking was performed, and the result was ranked based on binding affinity score. Furthermore, protein interaction network was constructed and analyzed by using Cytoscape. Results showed that three protein groups were predicted as target of AFB1, such as kinases, phosphatases, and G protein-coupled receptor with probability of 46.7%, 20%, and 6.7%, respectively. Seven proteins of kinases were strongly related to HCC, including RAF1, MAPK1, MAPK3, AKT1, EGFR, GSK3B, and mTOR. Reverse docking considered the AKT1-AFB1 as the most potential complex with the lowest affinity score -10.2 kcal.mol-1. It has hydrophobic bonds in Trp80, Val270, Tyr272, Asp292, Thr211, Leu210, Leu264, and Lys268 residues, whereas hydrogen bond in Ser205 residues. Moreover, further analysis demonstrated that interaction of AKT1-AFB1 is related to the metastasis pathway in HCC mechanism.https://microbiologyjournal.org/prediction-of-aflatoxin-b1-afb1-molecular-mechanism-network-and-interaction-to-oncoproteins-growth-factor-in-hepatocellular-carcinoma/cancerkinase proteinprotein interactionprotein pathwaytoxin |
| spellingShingle | Yulanda Antonius Viol Dhea Kharisma Muhammad Hermawan Widyananda Arif Nur Muhammad Ansori Joko Pebrianto Trinugroho Md. Emdad Ullah Sin War Naw Vikash Jakhmola Mariana Wahjudi Prediction of Aflatoxin-B1 (AFB1) Molecular Mechanism Network and Interaction to Oncoproteins Growth Factor in Hepatocellular Carcinoma Journal of Pure and Applied Microbiology cancer kinase protein protein interaction protein pathway toxin |
| title | Prediction of Aflatoxin-B1 (AFB1) Molecular Mechanism Network and Interaction to Oncoproteins Growth Factor in Hepatocellular Carcinoma |
| title_full | Prediction of Aflatoxin-B1 (AFB1) Molecular Mechanism Network and Interaction to Oncoproteins Growth Factor in Hepatocellular Carcinoma |
| title_fullStr | Prediction of Aflatoxin-B1 (AFB1) Molecular Mechanism Network and Interaction to Oncoproteins Growth Factor in Hepatocellular Carcinoma |
| title_full_unstemmed | Prediction of Aflatoxin-B1 (AFB1) Molecular Mechanism Network and Interaction to Oncoproteins Growth Factor in Hepatocellular Carcinoma |
| title_short | Prediction of Aflatoxin-B1 (AFB1) Molecular Mechanism Network and Interaction to Oncoproteins Growth Factor in Hepatocellular Carcinoma |
| title_sort | prediction of aflatoxin b1 afb1 molecular mechanism network and interaction to oncoproteins growth factor in hepatocellular carcinoma |
| topic | cancer kinase protein protein interaction protein pathway toxin |
| url | https://microbiologyjournal.org/prediction-of-aflatoxin-b1-afb1-molecular-mechanism-network-and-interaction-to-oncoproteins-growth-factor-in-hepatocellular-carcinoma/ |
| work_keys_str_mv | AT yulandaantonius predictionofaflatoxinb1afb1molecularmechanismnetworkandinteractiontooncoproteinsgrowthfactorinhepatocellularcarcinoma AT violdheakharisma predictionofaflatoxinb1afb1molecularmechanismnetworkandinteractiontooncoproteinsgrowthfactorinhepatocellularcarcinoma AT muhammadhermawanwidyananda predictionofaflatoxinb1afb1molecularmechanismnetworkandinteractiontooncoproteinsgrowthfactorinhepatocellularcarcinoma AT arifnurmuhammadansori predictionofaflatoxinb1afb1molecularmechanismnetworkandinteractiontooncoproteinsgrowthfactorinhepatocellularcarcinoma AT jokopebriantotrinugroho predictionofaflatoxinb1afb1molecularmechanismnetworkandinteractiontooncoproteinsgrowthfactorinhepatocellularcarcinoma AT mdemdadullah predictionofaflatoxinb1afb1molecularmechanismnetworkandinteractiontooncoproteinsgrowthfactorinhepatocellularcarcinoma AT sinwarnaw predictionofaflatoxinb1afb1molecularmechanismnetworkandinteractiontooncoproteinsgrowthfactorinhepatocellularcarcinoma AT vikashjakhmola predictionofaflatoxinb1afb1molecularmechanismnetworkandinteractiontooncoproteinsgrowthfactorinhepatocellularcarcinoma AT marianawahjudi predictionofaflatoxinb1afb1molecularmechanismnetworkandinteractiontooncoproteinsgrowthfactorinhepatocellularcarcinoma |