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Computational modeling of inclusion complex of r/s-omeprazole with β-cyclodextrin using oniom2 method
Ivansyah A.L.a, Martoprawiro M.A.a, Bucharia
a Inorganic and Physical Chemistry Division, Department of Chemistry, Faculty of Mathematic and Natural Science, Institut Teknologi Bandung, Bandung, West Java, 40132, 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]© Published under licence by IOP Publishing Ltd.Host-guest inclusion complexes between R/S-omeprazole and β-cyclodextrin has been modeled using ONIOM2 (B3LYP/6-31g(d):PM3) method. Based on the value of binding energy obtained from the computational modeling, it was found that inclusion complex of R-omeprazole with β-cyclodextrin is more stable than the inclusion complex of S-omeprazole with β-cyclodextrin, moreover R/S-omeprazole can form stable inclusion complex with β-siklodekstrin by ratio of host : guest equal to 2 : 1. Based on the value of thermodynamic parameters, the formation of inclusion complex between R/S-omeprazole with β-cyclodextrin is an enthalpy driven process.[/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]B3LYP/6-31G,Beta-cyclodextrin,Computational model,Host-guest inclusion complexes,Host:guest,Inclusion complex,Omeprazole,Thermodynamic parameter[/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][/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]https://doi.org/10.1088/1742-6596/812/1/012070[/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]