Document Details

Document Type : Article In Journal 
Document Title :
Human sex hormone-binding globulin as a potential target of alternate plasticizers: an in silico study
Human sex hormone-binding globulin as a potential target of alternate plasticizers: an in silico study
Document Language : English 
Abstract : Background: Currently, alternate plasticizers are used to replace phthalate plasticizers in children’s toys, medical equipments and food packaging, due to the adverse effects of phthalate compounds on human health and laws prohibiting their use. Current information regarding the safety and potential adverse effects of alternate plasticizers is limited and recent studies have found alternate plasticizers to display similar characteristics to those observed in phthalate plasticizers. This study was undertaken to evaluate and predict the potential endocrine disrupting activity of the three most commonly used alternate plasticizers: di(2-ethylhexyl)terephthalate (DEHT), tris(2-ethylhexyl) trimellitate (TOTM), and diisononyl hexahydrophthalate (DINCH) against human sex hormone-binding globulin (SHBG) using in silico approaches. Materials and methods: The crystal structure of human SHBG (Id: 1D2S) was retrieved from Protein Data Bank. PubChem database was searched for the structures of alternate plasticizers, DEHT, TOTM, and DINCH. Docking was performed using Glide (Schrodinger) Induced Fit Docking module. Results: Induced Fit Docking of three alternate plasticizer compounds indicated that each of the three compounds fitted well into the steroid binding pocket of SHBG. Docking displays showed interactions of alternate plasticizers with 25–30 amino-acid residues of SHBG; 18–20 amino residues overlapped between the natural ligand, DHT, and the three compounds (commonality of 82–91 %). The hydrogen-bonding interaction of the amino-acid residue, Asn-82, of SHBG was also present in displays of DHT and all the three alternate phthalates. The binding affinity of all the three alternate phthalates was higher than DHT; maximum in DINCH followed by TOTM and DEHT. Conclusion: Our results suggested that the three alternate plasticizers have potential to engage the important interacting residues of SHBG and thus interfere in its steroid homeostatic function. 
ISSN : 1472-6807 
Journal Name : BMC structural biology 
Volume : 16 
Issue Number : 1 
Publishing Year : 1437 AH
2016 AD
Article Type : Article 
Added Date : Tuesday, July 18, 2017 


Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
Ishfaq A SheikhSheikh, Ishfaq AResearcherDoctorate 
Muhammad YasirYasir, Muhammad ResearcherDoctorate 
Muhammad Abu-ElmagdAbu-Elmagd, Muhammad ResearcherDoctorate 
Tanveer A DarDar, Tanveer AResearcherDoctorate 
Adel M AbuzenadahAbuzenadah, Adel MResearcherDoctorate 
Ghazi A DamanhouriDamanhouri, Ghazi AResearcherDoctorate 
Mohammed Al-QahtaniAl-Qahtani, Mohammed ResearcherDoctorate 
Mohd A. BegBeg, Mohd A.ResearcherDoctorate 


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