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Published Paper Details:
In Silico Discovery of Potential Polycystic Kidney Disease Protein Vasopressin V2 Inhibitors: A Structure-Based Approach Leveraging Tolvaptan-Derived Similarity and Blind Docking
Authors
Mr. Jagdish S. Belekar,Ms. Sneha N. Patil,Mr. Dhairyashil R. Deshmukh,Mr. Sangram S. Salgar,Mrs. Tejashree S. Khamkar
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Keywords
ADPKD; Vasopressin V2 Receptor; Tolvaptan; Pharmacophore Modeling; Molecular Docking; Virtual Screening; Auto Dock Vina; CB-Dock; Binding Affinity; Drug Discovery; CHEBI:130604
Abstract
Vasopressin V2 receptor (V2R) Autosomal Dominant Polycystic Kidney Disease (ADPKD) is closely linked with dysregulation of the vasopressin V2 receptor (V2R), and is hence a drug target. A general computational strategy of pharmacophore-guided virtual screening and structure-based molecular docking was utilized in this study to identify potential V2R modulators. The crystal structure of the human vasopressin V2 receptor (PDB ID: 6U1N) was validated and used as the target model. A 3-point pharmacophore model was constructed with Tolvaptan--a well-known V2R antagonist--as a reference, which includes important interaction features such as hydrogen bond donors/acceptors and hydrophobic cavities. A filtered group of compounds from the Zinc Drug database was further assessed with molecular docking using AutoDock Vina and CB-Dock. In the top contenders, CHEBI:130604 scored the highest binding energy with a Vina score of -10.0 kcal/mol, surpassing Tolvaptan (Vina score -9.7 kcal/mol). Other contenders were CHEBI:127778 (-9.1 kcal/mol), CHEBI:128672 (-8.4 kcal/mol), and CHEBI:125791 (-8.4 kcal/mol). Analysis of the V2R pocket showed large cavities, with Pocket C1 (volume: 9069 ?) and Pocket C5 (volume: 557 ?) being principal binding hotspots. The repeated interaction of high-affinity ligands to these pockets suggests their key role in ligand recognition and receptor modulation.
These findings provide new candidate molecules with more favorable binding profiles than Tolvaptan and offer promising leads to the development of selective V2R antagonists for the therapy of ADPKD.
IJCRT's Publication Details
Unique Identification Number - IJCRT2509348
Paper ID - 293824
Author type - Indian Author
Page Number(s) - d49-d59
Pubished in - Volume 13 | Issue 9 | September 2025
DOI (Digital Object Identifier) -
No Of Downloads - 25
Author Country - India, 416112, Peth vadgaon, Peth vadgaon, 416112, Pharmacy All
Publisher Name - IJPUBLICATION | www.ijcrt.org | ISSN : 2320-2882
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Mr. Jagdish S. Belekar,Ms. Sneha N. Patil,Mr. Dhairyashil R. Deshmukh,Mr. Sangram S. Salgar,Mrs. Tejashree S. Khamkar, "In Silico Discovery of Potential Polycystic Kidney Disease Protein Vasopressin V2 Inhibitors: A Structure-Based Approach Leveraging Tolvaptan-Derived Similarity and Blind Docking", International Journal of Creative Research Thoughts (IJCRT), ISSN:2320-2882, Volume.13, Issue 9, pp.d49-d59, September 2025, Available at :http://www.ijcrt.org/papers/IJCRT2509348.pdf
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