Computational drug repurposing effort for identifying novel hits for the treatment of diseases such as endometriosis, uterine fibroids, and prostate cancer.
Gonadotropin-releasing hormone
MD simulation
drug repurposing
molecular docking analysis
prostate cancer
uterine fibroids
Journal
Turkish journal of chemistry
ISSN: 1300-0527
Titre abrégé: Turk J Chem
Pays: Turkey
ID NLM: 101259104
Informations de publication
Date de publication:
2024
2024
Historique:
received:
27
07
2023
revised:
25
04
2024
accepted:
04
01
2024
medline:
26
7
2024
pubmed:
26
7
2024
entrez:
25
7
2024
Statut:
epublish
Résumé
This research aimed to identify potential drug compounds from the ZINC15 molecule database that could effectively treat GnRH1R-related diseases. The study utilized molecular docking and molecular dynamics methods to achieve this goal, which is crucial in drug repurposing research. The virtual screening process involved analyzing known drug compounds using molecular docking. Additionally, molecular dynamics simulations and MM-GBSA were employed to evaluate the stability of the complexes and determine the interactions between the compounds and protein structure. As a result, this study provides significant insights for treating diseases such as endometriosis, uterine fibroids, and prostate cancer related to GnRH1R. The study also involved designing new drugs and identifying necessary molecular scaffolds.
Identifiants
pubmed: 39050495
doi: 10.55730/1300-0527.3667
pii: tjc-48-02-402
pmc: PMC11265929
doi:
Types de publication
Journal Article
Langues
eng
Pagination
402-421Informations de copyright
© TÜBİTAK.
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