TY - JOUR
T1 - Synthesis, spectral studies, crystal structure and molecular docking of ethyl 6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]hexanoate
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.
PY - 2018/3/1
Y1 - 2018/3/1
N2 - 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.
AB - 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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U2 - 10.1016/j.cdc.2017.12.002
DO - 10.1016/j.cdc.2017.12.002
M3 - Article
AN - SCOPUS:85040006697
SN - 2405-8300
VL - 13-14
SP - 17
EP - 27
JO - Chemical Data Collections
JF - Chemical Data Collections
ER -