Research Article | Volume: 7, Issue: 9, September, 2017

Investigation of Phosphodiesterase 5A (PDE5A) Inhibitors by Pharmacophore Modeling, Virtual Screening and Molecular Docking Approach

Manish Sudesh Bhatia Amol Shantinath Sherikar   

Open Access   

Published:  Sep 30, 2017

DOI: 10.7324/JAPS.2017.70905
Abstract

A taxon of accelerator phosphodiesterases (PDEs) corresponds from phosphodiesterase-1 to phosphodiesterase-12 being presently acquainted that inactivates cAMP and cGMP. Owing to this there's no sGC mediate activation of cGMP/cAMP that regulates vasorelaxation. This project was undertaken to grasp perceptions into molecular mechanisms and structural wants that area unit crucial for potential inhibition of PDE5A. During this analysis PDE5A supermolecule was elite and pharmacophore model was generated, virtual screening was completed to urge hit compounds against reference shared feature pharmacophore, the hit compounds were docked with PDE5A proteins. Hydrogen bond acceptor, Hydrogen bond donor and aromatic rings/hydrophobicity are the major phamacophoric features displayed by developed pharmacophore model. The hit compounds were obtained by virtual screening; compounds were further sorted for Lipinski rule of five before docking. Compounds that fulfill all properties of Lipinski rule of five were docked with proteins. They fit appropriately in the pocket of proteins which demonstrated the soundness and stability of ligand compounds. It is suggested that these compounds can be used in the treatment of diseases and disorders of vasculatures.


Keyword:     Phosphodiesterases PDE5A Vasorelaxation Pharmacophor and Virtual screening.


Citation:

Bhatia MS, Sherikar AS. Investigation of Phosphodiesterase 5A (PDE5A) Inhibitors by Pharmacophore Modeling, Virtual Screening and Molecular Docking Approach. J App Pharm Sci, 2017; 7 (09): 038-043.

Copyright: © The Author(s). 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.

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