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Interaction study of curculigoside a and its aglycone as cyclooxygenase inhibitors using computational modelling
Nursamsiara,b, Musfiroh I.a,c, Muchtaridic, Ibrahim S.a, Tjahjono D.H.a
a School of Pharmacy Bandung Institute of Technology, Indonesia
b Sekolah Tinggi Ilmu Farmasi Makassar, Indonesia
c Padjadjaran University, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]The aim of the present study was to determine the interaction of curculigoside A its aglycone with COX-1 (3N8Z) and COX-2 (6COX) in terms of hydrogen bonds and binding free energy. Docking simulations were performed by AutoDock 4.2 package. Molecular docking showed that curculigoside A and its aglycone are able to compete with the natural ligand and bind to the COX-1 (3N8Z) and COX-2 (6COX) binding pocket. The binding free energy to COX-1 of curculigoside A and its aglycone was – 5.16 kcal/mol and -7.72 kcal/mol, respectively, while the binding free energy to COX-2 was -7.43 kcal/mol and -7.59 kcal/mol, respectively. The interaction with COX-1(3N8Z) was mediated by a hydrogen bond with Arg120, while the interaction with the active site of the COX-2 (6COX) was mediated by a hydrogen bond with Gln192.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Computational modeling,Curculigoside A,Cyclooxygenase[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]