Authors : Darius Hadaegh

Volume/Issue : Volume 11 - 2026, Issue 10 - October

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Google Scholar : https://tinyurl.com/3npxxesc

DOI : https://doi.org/10.38124/ijisrt/26Oct918

Note : A published paper may take 4-5 working days from the publication date to appear in PlumX Metrics, Semantic Scholar, and ResearchGate.

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Abstract : G protein-coupled receptor 68 (GPR68/OGR1) is a proton-sensing membrane receptor which plays an important role in the processes of inflammation, oncogenesis, and bone homeostasis. In this study, a comprehensive structure-based virtual screening of 19 small molecules which were obtained from the ZINC database, was conducted using the predicted structure of GPR68 based on AlphaFold2 model AF-Q15743-F1-model_v6.pdb.

Keywords : GPR68, OGR1, Molecular Docking, AutoDock Vina, CurPocket, ZINC Database, Drug Repurposing, Proton-Sensing GPCR, Virtual Screening.

References :

1. Ludwig, M. G., M. Vanek, D. Guerini, J. A. Gasser, C. E. Jones, U. Junker, and K. Seuwen. “Proton-Sensing G-Protein-Coupled Receptors.” Nature 425, no. 6953 (2003): 93–98.
2. Henriksen, L., S. Beck-Cormier, M. Kjaergaard, and K. L. Furber. “GPR68/OGR1: A Proton-Sensing Receptor with Diverse Physiological Roles.” British Journal of Pharmacology 177, no. 14 (2020): 3199–3218.
3. Pagani, A., et al. “Structure and Function of GPR68, an Acid-Sensitive G Protein-Coupled Receptor.” Nature Chemical Biology 15, no. 7 (2019): 686–694.
4. Jumper, J., R. Evans, A. Pritzel, T. Green, M. Figurnov, O. Ronneberger, and D. Hassabis, et al. “Highly Accurate Protein Structure Prediction with AlphaFold.” Nature 596, no. 7873 (2021): 583–589.
5. Varadi, M., et al. “AlphaFold Protein Structure Database: Massively Expanding the Structural Coverage of Protein-Sequence Space.” Nucleic Acids Research 50, no. D1 (2022): D439–D444.
6. Bhattacharya, S., and S. Bhattacharya. “GPCR-ModSim: Structure-Based Virtual Screening against GPCRs.” Journal of Medicinal Chemistry 62, no. 7 (2019): 3544–3561.
7. Trott, O., and A. J. Olson. “AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading.” Journal of Computational Chemistry 31, no. 2 (2010): 455–461.
8. Irwin, J. J., T. Sterling, M. M. Mysinger, E. S. Bolstad, and R. G. Coleman. “ZINC: A Free Tool to Discover Chemistry for Biology.” Journal of Chemical Information and Modeling 52, no. 7 (2012): 1757–1768.
9. Liu, Y., et al. “CB-Dock2: Improved Protein–Ligand Blind Docking by Integrating Cavity Detection, Docking and Homologous Template Fitting.” Nucleic Acids Research 50, no. W1 (2022): W159–W164.
10. Yang, X., et al. “FitDock: Protein-Ligand Docking by Template Fitting.” Briefings in Bioinformatics 23, no. 3 (2022): bbac020.