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PM3 and ONIOM2 modelling of inclusion complex of ibuprofen enantiomers with dimethyl-β-Cyclodextrin
Nurhidayah E.S.a, Martoprawiro M.A.a, Zulfikar M.A.a
a Division of Inorganic and Physical Chemistry, Faculty of Mathematics and Natural Sciences, 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]© 2019, Journal of Chemical Technology and Metallurgy.Host-guest inclusion complexes between 2,6-dimethyl-β-Cyclodextrin (DIMEB) and enantiomers of ibuprofen (R/SIBP) were simulated using the molecular docking, semi-empirical PM3 and ONIOM2 (B3LYP/6-31g(d,p): PM3) methods. The modelling results showed that the most stable geometries of two R and S-IBP/DIMEB complexes were similar. It also showed that the binding energy of (R)-IBP/DIMEB and (S)-IBP/DIMEB complexes calculated by PM3 were -53.770 and -57.278 kJ/mol, while those calculated by ONIOM2 method referred to -52.917 and -59.053 kJ/mol similarly. In addition, thermodynamic parameters obtained to follow the trend of a binding energy value. Furthermore, the modelling indicated that (S)-IBP/DIMEB inclusion complex was more stable than (R)-IBP/DIMEB. DIMEB inclusion complex with S-enantiomer was stronger than Ibuprofen R-enantiomer. The theoretical results were in agreement with the experimental data.[/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]Dimethyl-β-cyclodextrin,Ibuprofen,Inclusion complex,ONIOM2,PM3[/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]E.S. Nurhidayah acknowledges the Higher Education Ministry of Indonesian (DIKTI) government for financial support of the work in the framework of the BPPDN[/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]