UPM Institutional Repository

Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors


Narayanaswamy, Radhakrishnan and Lam, Kok Wai and Abas, Faridah and Ismail, Intan Safinar (2014) Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors. Bangladesh Journal of Pharmacology, 9 (1). pp. 77-82. ISSN 1991-007X; ESSN: 1991-0088


In the present study, we aimed to dock 17 different ligands of curcumin analogues with that of human neutrophil elastase. Molecular descriptors analysis using Molinspiration online tool was carried out including investigation on human neutrophil elastase putative binding sites using Discovery Studio. The molecular physicochemical analysis revealed that all of the curcumin analogues complied well with the five rules of thumb. With regard to bioact-ivity score, compound 17 has exhibited least score towards nuclear receptor ligand (0.05) and enzyme inhibitor (0.10) compared to all other ligands. Compounds 2, 4 and 13 exhibited the maximum interaction energy (-40 kcal/mol). Interestingly, seven compounds namely 3, 11-14, 16 and 17 interacted well with Arg147 amino acid residue. The present study outcomes therefore might provide new insight in understanding these 17 curcumin analogues as potential candidates for human neutrophil elastase inhibitory agents.

Download File

Full text not available from this repository.

Additional Metadata

Item Type: Article
Divisions: Faculty of Food Science and Technology
Faculty of Science
Institute of Bioscience
DOI Number: https://doi.org/10.3329/bjp.v9i1.17474
Publisher: Bangladesh Pharmacological Society
Keywords: Anti-inflammatory; Curcumin analogue; Docking; Human neutrophil elastase
Depositing User: Nurul Ainie Mokhtar
Date Deposited: 16 Dec 2015 02:24
Last Modified: 16 Dec 2015 02:24
Altmetrics: http://www.altmetric.com/details.php?domain=psasir.upm.edu.my&doi=10.3329/bjp.v9i1.17474
URI: http://psasir.upm.edu.my/id/eprint/34581
Statistic Details: View Download Statistic

Actions (login required)

View Item View Item