Abstract
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 bioactivity 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.
| Original language | English |
|---|---|
| Pages (from-to) | 77-82 |
| Number of pages | 6 |
| Journal | Bangladesh Journal of Pharmacology |
| Volume | 9 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 2014 |
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Keywords
- Anti-inflammatory
- Curcumin analogue
- Docking
- Human neutrophil elastase
ASJC Scopus subject areas
- Pharmacology
Cite this
Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors. / Narayanaswamy, Radhakrishnan; Lam, Kok Wai; Abas, Faridah; Ismail, Intan Safinar.
In: Bangladesh Journal of Pharmacology, Vol. 9, No. 1, 2014, p. 77-82.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors
AU - Narayanaswamy, Radhakrishnan
AU - Lam, Kok Wai
AU - Abas, Faridah
AU - Ismail, Intan Safinar
PY - 2014
Y1 - 2014
N2 - 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 bioactivity 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.
AB - 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 bioactivity 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.
KW - Anti-inflammatory
KW - Curcumin analogue
KW - Docking
KW - Human neutrophil elastase
UR - http://www.scopus.com/inward/record.url?scp=84896848721&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84896848721&partnerID=8YFLogxK
U2 - 10.3329/bjp.v9i1.17474
DO - 10.3329/bjp.v9i1.17474
M3 - Article
AN - SCOPUS:84896848721
VL - 9
SP - 77
EP - 82
JO - Bangladesh Journal of Pharmacology
JF - Bangladesh Journal of Pharmacology
SN - 1991-007X
IS - 1
ER -