Identification and molecular docking analysis ofactive ingredients with medicinal properties from edible Baccaurea sapida



Sonia Mann1, Ankita Sharma2, Sagarika Biswas2 & Rajinder K Gupta1


1University School of Biotechnology, Guru Gobind Singh Indraprastha University, Dwarka, New Delhi - 110078, India; 2CSIRInstitute of Genomics & Integrative Biology, Mall Road, Delhi-110007, India


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Received May 14, 2015; Revised June 26, 2015; Accepted June 26, 2015; Published September 30, 2015



Underutilized plant species has started changing the conception of plants by expanding the use well beyond from foods and fibers to rich source of medicinally important secondary metabolites. Bioactive compounds from natural sources are gaining importance as potential drug candidates towards many inflammatory conditions like Rheumatoid Arthritis (RA). The focus of the present study has been centred to reveal the anti-inflammatory potential of an underutilized fruits of B. sapida. Further efforts towards its medicinal significance may provide relieve from symptoms of RA by reducing the side effects that are observed in available medications. Total 10 compounds in fruit crude methanol extract were identified and quantified by LC-MS/MS analysis followed by the agar well diffusion method for their anti microbial activity. Among all studied micro organism S. aureus was found to surmount the inflammation in RA through domain B of surface protein A (Staphylococcal surface protein A). Identified compounds (having anti-inflammatory properties) were scrutinized for their toxicity and quantitative structure–activity relationship (QSAR) using lazer toxicity and Molinspiration servers respectively. Further, docking studies have been carried out between domain B and studied compounds using AutoDock. Out of 6 anti-inflammtory compounds, quercetin has been identified as the most potent compound in reference to its inhibitory constant (47.01) and binding energy (-5.90 kcal/mol) to bacterial protein. Our data suggest that methanol extract of B. sapida fruit posses medicinally significant anti-inflammatory compounds and thus justifies the use of this fruit as folklore medicine for preventing inflammation related diseases.



Phytochemicals, Antimicrobial, Anti-inflammatory, LC-MS/MS, Molecular Docking, QSAR.


Mann et al. Bioinformation 11(9): 437-443 (2015)

Edited by

P Kangueane






Biomedical Informatics



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