In silico analysis of aqueous root extract of Rotula aquatica Lour for docking analysis of the compound 3-O-acetyl-11-keto-β-boswellic acid contents.

Bhavaniamma Vijayakumari,Venkatachalam Sasikala,Singanallur Ramu Radha,Hiranmai Yadav Rameshwar

doi:10.1186/s40064-016-3134-0

Bhavaniamma Vijayakumari, Venkatachalam Sasikala + Show 2 more

Open Access

https://doi.org/10.1186/s40064-016-3134-0

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Journal: SpringerPlus	Publication Date: Sep 5, 2016
Citations: 8	License type: CC BY 4.0

Affiliation: Avinashilingam University, Haramaya University

Abstract

Molecular docking is a bioinformatics tool used to study and analyse ligand receptor interactions. This helps in identifying the receptors (molecular targets) for different ligands. Using these technologies, compound isolation and drug discovery from herbals is achieved. Herbs are widely used in treatment of various ailments from time immemorial. Phytochemists and drug developers are now interestingly working in developing new molecules that can act effectively than conventional drugs. As they are developing it mostly from herbs they are found to be effective and safer drugs and quantity to be used become minimum. Rotula aquatica Lour is a plant distributed widely in India and used for urinary disorders. The plant root was extracted and studied for its active compounds that possess antiurolithiatic activity. After performing various preliminary phytochemical studies and applying chromatographic methods, molecular docking was carried out with isolated bioactive compound and Tamm–Horsfall protein (THP). By docking analysis the bioactive compound 3-O-acetyl-11-keto-β-boswellic acid interacted with THP and it may inhibit calcium oxalate crystallization.

Highlights

Molecular docking is one of the in silico method which is more efficient compared to in vitro and in vivo method for its capability of finding the active compound in medicinal plants
The bioactive compound Triterpenoid was isolated from the aqueous root extract of R. aquatica and it was characterised by employing different chromatographic and spectral techniques
Performance of docking analysis with the compound 3-O-acetyl-11-keto-β-boswellic acid from R. aquatica with Tamm–Horsfall protein exhibited the efficiency of interaction

Summary

Introduction

Molecular docking is one of the in silico method which is more efficient compared to in vitro and in vivo method for its capability of finding the active compound in medicinal plants. Utilisation of computers and softwares are leading to the increased computing capabilities that provide opportunities to develop simulations and calculations in drug design. This method includes a structure based drug design and ligand based drug design. In the field of structure based drug design molecular docking is commonly used to predict and inter molecular complex between the drug molecules with its target protein For this a set of data that contains information on the ligand and or drug to be Vijayakumari et al SpringerPlus (2016) 5:1486 docked and protein targets to be used are needed. The structure of the ligand and protein should be three dimensional (Hawkins and Skillman 2011; Abraham 2003)

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