Computational drug repurposing effort for identifying novel hits for the treatment of diseases such as endometriosis, uterine fibroids, and prostate cancer

Authors

AHMET BUĞRA ORTAAKARSUFollow
HİLAL MEDETALİBEYOĞLU, Kafkas University: Kafkas UniversitesiFollow

Author ORCID Identifier

0000-0003-3317-9505,0000-0002-1310-6811

DOI

10.55730/1300-0527.3659

Abstract

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.

Keywords

Gonadotropin-releasing hormone, prostate cancer, drug repurposing, uterine fibroids, MD simulation, molecular docking analysis

First Page

402

Last Page

421

Recommended Citation

ORTAAKARSU, AHMET BUĞRA and MEDETALİBEYOĞLU, HİLAL (2024) "Computational drug repurposing effort for identifying novel hits for the treatment of diseases such as endometriosis, uterine fibroids, and prostate cancer," Turkish Journal of Chemistry: Vol. 48: No. 2, Article 8. https://doi.org/10.55730/1300-0527.3659
Available at: https://journals.tubitak.gov.tr/chem/vol48/iss2/8