Vol. 3, Issue 1 (2018)
In silico analysis of the aqueous bark extract Crateva magna Lour. (DC.) for docking analysis of the compound 14-hydroxy-12-abietene-7-one
Author(s): Radha SR, Ravi D
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. Crateva magna Lour. (DC.) is a plant distributed widely in India and used for urinary disorders. The plant bark 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 14-hydroxy-12-abietene-7-one interacted with THP and it may inhibit calcium oxalate crystallization.