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Investigating the ability of drug candidates to bind to the HO-1 enzyme to reduce pain caused by temporomandibular joint disorders (TMD) using molecular docking
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Payam Younesi Baneh1    , Hamzeh Salehzadeh1 , Shadieh Mohammadi1 , Hady Mohammadi2 , Omid Zarei1 |
1- Kurdistan University of Medical Sciences
2- Kurdistan University of Medical Sciences , hadi.mohammadi6160@gmail.com |
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Abstract: (118 Views) |
Background and Aim: HO-1 is an important enzyme in controlling pain and inflammation caused by temporomandibular joint disorders. This study aimed to identify pharmaceutical compounds effective on HO-1 using molecular docking drug modeling.
Materials and Methods: This study was conducted as a basic science. The study population included drugs available in the drug information database. The inclusion criterion involved initial screening to identify drugs with greater efficacy, while the exclusion criteria involved removing drugs with the highest side effects based on database information. Initially, the structure of the HO-1 enzyme was extracted from the Protein Data Bank. Then, using various software and servers such as Discovery Studio, YASARA Energy Minimization, and Chimera, the structures of additional ligands were extracted from the protein structure, followed by optimization of the protein structure. Based on the DrugBank and PubChem databases, drugs that could have the greatest impact were identified and screened, and then the pharmaceutical compounds were extracted and optimized using ChemBio3D and augadroo software. Molecular docking was performed using Molegro Virtual Docker 2019 software.
Results: Among the pharmaceutical compounds used to interact with HO-1, the following had the highest interactions in order: NADH>alpha-Tocopherol succinate>Vitamin E > Tryptophan > Isopropyl Alcohol, with their interaction energy levels being -192.9050<-142.1080<-133.146<-95.7108<-43.6045, respectively. The number of hydrogen bonds corresponding to these compounds with HO-1 was 10, 1, 2, 2, and 3 hydrogen bonds, respectively.
Conclusion: The pharmaceutical compound NADH exhibited the highest interaction with the HO-1 enzyme. The compounds alpha-Tocopherol succinate and Vitamin E showed significant interactions with the HO-1 enzyme. Tryptophan and Isopropyl Alcohol demonstrated suitable interactions with the HO-1 enzyme. HO-1 is a suitable enzyme for controlling pain and inflammation associated with TMD.
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| Keywords: Temporomandibular joint disorders, HO-1, molecular docking, drug modeling, Molegro Virtual Docker |
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Type of Study: Original Research |
Subject:
Dentistry
Received: 2025/02/3 | Accepted: 2025/11/1
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