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Infectious Disorders - Drug Targets

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ISSN (Print): 1871-5265
ISSN (Online): 2212-3989

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Short Communication

Molecular Docking Analysis of Adhatoda vasica with Thromboxane A2 Receptor (TXA2R) (6IIU) and Antiviral Molecules for Possible Dengue Complications

Author(s): Pugazhenthan Thangaraju*, Gopinathan Narasimhan, Vijayakumar Arumugam Ramamurthy, Meenalochini Prakash Gurunthalingam, Sree Sudha Tanguturi Yella, Sajitha Venkatesan and Eswaran thangaraju

Volume 23, Issue 1, 2023

Published on: 15 August, 2022

Article ID: e180722206836 Pages: 11

DOI: 10.2174/1871526522666220718101544

Price: $65

Abstract

Objective: The present study is an in silico model of platelet amplification potential of Adhatoda vasica, which can be used to treat thrombocytopenia in dengue complications.

Methods: Docking studies have proved to be an essential tool that facilitates the structural diversity of natural products to be harnessed in an organized manner. In the present study, vasicine containing natural anti-dengue potential was subjected to docking studies using Schrodinger glides software (ver.11.1). The docking study was carried out to find out the potential molecular targets for selected protein. The docking was carried out on different ligands, like vasicine, ramatroban, chloroquine, celgosivir, and standard eltrombopag downloaded from PubChem and retrieved to glide software and ligands prepared using lig prep wizard. Docking was performed using the ligand docking wizard of Glide-maestro 2018.

Results: The docking score of vasicine (-5.27) is nearly identical to the standard eltrombopag (-6.08), and both ligands bind with one hydrogen bond. The validation score of ramatroban is -12.39, binding with five hydrogen bonds, Celgosivir exhibited a docking score of -7.3 with three hydrogen bonds, and chloroquine displayed no hydrogen bond but had a docking score of -4.6.

Conclusion: Vasicine was found to be the most suitable target of platelet amplification potential from Adhatoda vasica. However, the molecular docking results are preliminary, and it has been indicated that vasicine could be one of the potential ligands to treat the thrombocytopenia of dengue; experimental evaluation will be carried out in the near future.

Keywords: Molecular docking, Adhatoda vasica, dengue, vasicine, celgosivir, chloroquine, antiviral property, molecules, platelet augmentation, eltrombopag, ramatroban, 6IIU.

Graphical Abstract

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