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Molecular Docking and Dynamics Simulation Revealed Ivermectin as Potential Drug against Schistosoma-Associated Bladder Cancer Targeting Protein Signaling: Computational Drug Repositioning Approach
Urogenital schistosomiasis is caused by Schistosoma haematobium (S. haematobium) infection, which has been linked to the development of bladder cancer. In this study, three repurposing drugs, ivermectin, arteether and praziquantel, were screened to find the potent drug-repurposing candidate against...
Autores principales: | , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8539496/ https://www.ncbi.nlm.nih.gov/pubmed/34684095 http://dx.doi.org/10.3390/medicina57101058 |
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author | Siddiqui, Arif Jamal Khan, Mohammad Faheem Hamadou, Walid Sabri Goyal, Manish Jahan, Sadaf Jamal, Arshad Ashraf, Syed Amir Sharma, Pankaj Sachidanandan, Manojkumar Badraoui, Riadh Chaubey, Kundan Kumar Snoussi, Mejdi Adnan, Mohd |
author_facet | Siddiqui, Arif Jamal Khan, Mohammad Faheem Hamadou, Walid Sabri Goyal, Manish Jahan, Sadaf Jamal, Arshad Ashraf, Syed Amir Sharma, Pankaj Sachidanandan, Manojkumar Badraoui, Riadh Chaubey, Kundan Kumar Snoussi, Mejdi Adnan, Mohd |
author_sort | Siddiqui, Arif Jamal |
collection | PubMed |
description | Urogenital schistosomiasis is caused by Schistosoma haematobium (S. haematobium) infection, which has been linked to the development of bladder cancer. In this study, three repurposing drugs, ivermectin, arteether and praziquantel, were screened to find the potent drug-repurposing candidate against the Schistosoma-associated bladder cancer (SABC) in humans by using computational methods. The biology of most glutathione S-transferases (GSTs) proteins and vascular endothelial growth factor (VEGF) is complex and multifaceted, according to recent evidence, and these proteins actively participate in many tumorigenic processes such as cell proliferation, cell survival and drug resistance. The VEGF and GSTs are now widely acknowledged as an important target for antitumor therapy. Thus, in this present study, ivermectin displayed promising inhibition of bladder cancer cells via targeting VEGF and GSTs signaling. Moreover, molecular docking and molecular dynamics (MD) simulation analysis revealed that ivermectin efficiently targeted the binding pockets of VEGF receptor proteins and possessed stable dynamics behavior at binding sites. Therefore, we proposed here that these compounds must be tested experimentally against VEGF and GST signaling in order to control SABC. Our study lies within the idea of discovering repurposing drugs as inhibitors against the different types of human cancers by targeting essential pathways in order to accelerate the drug development cycle. |
format | Online Article Text |
id | pubmed-8539496 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-85394962021-10-24 Molecular Docking and Dynamics Simulation Revealed Ivermectin as Potential Drug against Schistosoma-Associated Bladder Cancer Targeting Protein Signaling: Computational Drug Repositioning Approach Siddiqui, Arif Jamal Khan, Mohammad Faheem Hamadou, Walid Sabri Goyal, Manish Jahan, Sadaf Jamal, Arshad Ashraf, Syed Amir Sharma, Pankaj Sachidanandan, Manojkumar Badraoui, Riadh Chaubey, Kundan Kumar Snoussi, Mejdi Adnan, Mohd Medicina (Kaunas) Article Urogenital schistosomiasis is caused by Schistosoma haematobium (S. haematobium) infection, which has been linked to the development of bladder cancer. In this study, three repurposing drugs, ivermectin, arteether and praziquantel, were screened to find the potent drug-repurposing candidate against the Schistosoma-associated bladder cancer (SABC) in humans by using computational methods. The biology of most glutathione S-transferases (GSTs) proteins and vascular endothelial growth factor (VEGF) is complex and multifaceted, according to recent evidence, and these proteins actively participate in many tumorigenic processes such as cell proliferation, cell survival and drug resistance. The VEGF and GSTs are now widely acknowledged as an important target for antitumor therapy. Thus, in this present study, ivermectin displayed promising inhibition of bladder cancer cells via targeting VEGF and GSTs signaling. Moreover, molecular docking and molecular dynamics (MD) simulation analysis revealed that ivermectin efficiently targeted the binding pockets of VEGF receptor proteins and possessed stable dynamics behavior at binding sites. Therefore, we proposed here that these compounds must be tested experimentally against VEGF and GST signaling in order to control SABC. Our study lies within the idea of discovering repurposing drugs as inhibitors against the different types of human cancers by targeting essential pathways in order to accelerate the drug development cycle. MDPI 2021-10-03 /pmc/articles/PMC8539496/ /pubmed/34684095 http://dx.doi.org/10.3390/medicina57101058 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Siddiqui, Arif Jamal Khan, Mohammad Faheem Hamadou, Walid Sabri Goyal, Manish Jahan, Sadaf Jamal, Arshad Ashraf, Syed Amir Sharma, Pankaj Sachidanandan, Manojkumar Badraoui, Riadh Chaubey, Kundan Kumar Snoussi, Mejdi Adnan, Mohd Molecular Docking and Dynamics Simulation Revealed Ivermectin as Potential Drug against Schistosoma-Associated Bladder Cancer Targeting Protein Signaling: Computational Drug Repositioning Approach |
title | Molecular Docking and Dynamics Simulation Revealed Ivermectin as Potential Drug against Schistosoma-Associated Bladder Cancer Targeting Protein Signaling: Computational Drug Repositioning Approach |
title_full | Molecular Docking and Dynamics Simulation Revealed Ivermectin as Potential Drug against Schistosoma-Associated Bladder Cancer Targeting Protein Signaling: Computational Drug Repositioning Approach |
title_fullStr | Molecular Docking and Dynamics Simulation Revealed Ivermectin as Potential Drug against Schistosoma-Associated Bladder Cancer Targeting Protein Signaling: Computational Drug Repositioning Approach |
title_full_unstemmed | Molecular Docking and Dynamics Simulation Revealed Ivermectin as Potential Drug against Schistosoma-Associated Bladder Cancer Targeting Protein Signaling: Computational Drug Repositioning Approach |
title_short | Molecular Docking and Dynamics Simulation Revealed Ivermectin as Potential Drug against Schistosoma-Associated Bladder Cancer Targeting Protein Signaling: Computational Drug Repositioning Approach |
title_sort | molecular docking and dynamics simulation revealed ivermectin as potential drug against schistosoma-associated bladder cancer targeting protein signaling: computational drug repositioning approach |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8539496/ https://www.ncbi.nlm.nih.gov/pubmed/34684095 http://dx.doi.org/10.3390/medicina57101058 |
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