Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors
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...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Published: |
Bangladesh Pharmacological Society
2014
|
| Online Access: | http://psasir.upm.edu.my/id/eprint/34581/ |
| _version_ | 1848847813768642560 |
|---|---|
| author | Narayanaswamy, Radhakrishnan Lam, Kok Wai Abas, Faridah Ismail, Intan Safinar |
| author_facet | Narayanaswamy, Radhakrishnan Lam, Kok Wai Abas, Faridah Ismail, Intan Safinar |
| author_sort | Narayanaswamy, Radhakrishnan |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-15T09:24:34Z |
| format | Article |
| id | upm-34581 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-15T09:24:34Z |
| publishDate | 2014 |
| publisher | Bangladesh Pharmacological Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-345812015-12-16T02:24:24Z http://psasir.upm.edu.my/id/eprint/34581/ Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors Narayanaswamy, Radhakrishnan Lam, Kok Wai Abas, Faridah Ismail, Intan Safinar 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. Bangladesh Pharmacological Society 2014 Article PeerReviewed 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 http://www.banglajol.info/index.php/BJP/article/view/17474 10.3329/bjp.v9i1.17474 |
| spellingShingle | Narayanaswamy, Radhakrishnan Lam, Kok Wai Abas, Faridah Ismail, Intan Safinar Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors |
| title | Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors |
| title_full | Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors |
| title_fullStr | Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors |
| title_full_unstemmed | Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors |
| title_short | Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors |
| title_sort | molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors |
| url | http://psasir.upm.edu.my/id/eprint/34581/ http://psasir.upm.edu.my/id/eprint/34581/ http://psasir.upm.edu.my/id/eprint/34581/ |