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In silico study of asiatic acid interaction with Inducible nitric oxide synthase (iNOS) and cyclooxygenase-2 (COX-2)
Musfiroh I.a,b, Nursamsiara, Muhtadi A.b, Kartasasmita R.E.a, Tjahjono D.H.a, Slamet Ibrahim S.a
a Department of Pharmacochemistry, School of Pharmacy, Institut Teknologi Bandung, Indonesia
b Department of Pharmacochemistry, 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]Asiatic acid (AA), a pentacyclic triterpene compound from the medicinal plant of pegagan (Centella asiatica (L) Urban) has been known as substance showing anti-inflammatory activity both in in vivo and in vitro studies. The present study involves the application of in silico methods to elaborate the possibility of the interaction of asiatic acid into binding pocket of iNOS and cyclooxygenase-2 (COX-2) which have roles in inflammatory process, and its selectivity against both receptors at molecular level. Docking studies was performed by AUTODOCK 3.05 Program. The results show that the interaction of asiatic acid in the binding pocket of iNOS due to the hydrogen bonds on Gln 263 and Trp 372 with free-binding energy of -9.79 kcal/mol, while its interaction to COX-2 by hydrogen bonds to Arg 120 and Tyr 385, with free-binding energy of -1.73 kcal/mol. The affinity of asiatic acid to iNOS receptor is higher than COX-2 receptor.[/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]Asiatic acid,COX-2,In silico study,iNOS[/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]