Synthesis, spectral studies, crystal structure and molecular docking of ethyl 6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]hexanoate

M. Shivaprasad Shetty, B. R. Bharath, N. Latha Rani, M. A. Sridhar, N. K. Lokanath, N. V. Anil Kumar

Research output: Contribution to journalArticle

Abstract

Rheumatoid arthritis (RA) is one of the inflammatory joint diseases in a heterogeneous group of disorders that share features of the destruction of the extracellular matrices of articular cartilage and bone. Matrix metalloproteinase (MMP) enzymes (in particular MMP9), are crucial for RA. Given the limited investigation of the MMP9 inhibition by coumarin derivatives, the present study was taken up. A coumarin derivative (ethyl 6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]hexanoate) was synthesized, characterized by spectral analysis (1HNMR, 13CNMR, IR, and MS), single crystal XRD and molecular docking was carried out. The title compound C18H22O5 crystallizes in the monoclinic crystal system in P21/c space group. The glide docking score for the title compound is -6.8, compared with -6.6 for co-crystal compound (LT4). The synthesis, characterization and crystal data are discussed.

Original languageEnglish
Pages (from-to)17-27
Number of pages11
JournalChemical Data Collections
Volume13-14
DOIs
Publication statusPublished - 01-03-2018

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Coumarins
Crystal structure
Crystals
Cartilage
Matrix Metalloproteinases
Spectrum analysis
Bone
Single crystals
Enzymes
hexanoic acid

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Shivaprasad Shetty, M. ; Bharath, B. R. ; Latha Rani, N. ; Sridhar, M. A. ; Lokanath, N. K. ; Anil Kumar, N. V. / Synthesis, spectral studies, crystal structure and molecular docking of ethyl 6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]hexanoate. In: Chemical Data Collections. 2018 ; Vol. 13-14. pp. 17-27.
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abstract = "Rheumatoid arthritis (RA) is one of the inflammatory joint diseases in a heterogeneous group of disorders that share features of the destruction of the extracellular matrices of articular cartilage and bone. Matrix metalloproteinase (MMP) enzymes (in particular MMP9), are crucial for RA. Given the limited investigation of the MMP9 inhibition by coumarin derivatives, the present study was taken up. A coumarin derivative (ethyl 6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]hexanoate) was synthesized, characterized by spectral analysis (1HNMR, 13CNMR, IR, and MS), single crystal XRD and molecular docking was carried out. The title compound C18H22O5 crystallizes in the monoclinic crystal system in P21/c space group. The glide docking score for the title compound is -6.8, compared with -6.6 for co-crystal compound (LT4). The synthesis, characterization and crystal data are discussed.",
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Synthesis, spectral studies, crystal structure and molecular docking of ethyl 6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]hexanoate. / Shivaprasad Shetty, M.; Bharath, B. R.; Latha Rani, N.; Sridhar, M. A.; Lokanath, N. K.; Anil Kumar, N. V.

In: Chemical Data Collections, Vol. 13-14, 01.03.2018, p. 17-27.

Research output: Contribution to journalArticle

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AU - Shivaprasad Shetty, M.

AU - Bharath, B. R.

AU - Latha Rani, N.

AU - Sridhar, M. A.

AU - Lokanath, N. K.

AU - Anil Kumar, N. V.

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