Version 1
: Received: 15 October 2019 / Approved: 16 October 2019 / Online: 16 October 2019 (04:37:31 CEST)
How to cite:
Yadav, D.K.; Kumar, S.; Choi, E.; Chaudhary, S.; Kim, M. Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening and Molecular Dynamic Simulation Study. Preprints2019, 2019100174. https://doi.org/10.20944/preprints201910.0174.v1
Yadav, D.K.; Kumar, S.; Choi, E.; Chaudhary, S.; Kim, M. Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening and Molecular Dynamic Simulation Study. Preprints 2019, 2019100174. https://doi.org/10.20944/preprints201910.0174.v1
Yadav, D.K.; Kumar, S.; Choi, E.; Chaudhary, S.; Kim, M. Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening and Molecular Dynamic Simulation Study. Preprints2019, 2019100174. https://doi.org/10.20944/preprints201910.0174.v1
APA Style
Yadav, D.K., Kumar, S., Choi, E., Chaudhary, S., & Kim, M. (2019). Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening and Molecular Dynamic Simulation Study. Preprints. https://doi.org/10.20944/preprints201910.0174.v1
Chicago/Turabian Style
Yadav, D.K., Sandeep Chaudhary and Mi-hyun Kim. 2019 "Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening and Molecular Dynamic Simulation Study" Preprints. https://doi.org/10.20944/preprints201910.0174.v1
Abstract
Aquaporin-3 (AQP3) is one of the aquaglyceroporins, which is expressed in the basolateral layer of the skin membrane. Studies have reported that human skin squamous cell carcinoma overexpresses AQP3 and inhibition of its function may alleviate skin tumorigenesis. In the present study, we have applied a virtual screening method that encompasses filters for physicochemical properties and molecular docking to select potential hit compounds that bind to the Aquaporin-3 protein. Based on molecular docking results, the top 20 hit compounds were analyzed for stability in the binding pocket using unconstrained molecular dynamics simulations and further evaluated for binding free energy. Furthermore, examined the ligand-unbinding pathway of the inhibitor from its bound form to explore possible routes for inhibitor approach to the ligand-binding site. With a good docking score, stability in the binding pocket, and free energy of binding, these hit compounds can be developed as Aquaporin-3 inhibitors in the near future.
Chemistry and Materials Science, Medicinal Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
