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Molecular modeling of 4-fluoropyrrolidine-2-carbonitrile and octahydrocyclopenta[b]pyrrole-2-carbonitrile as a dipeptidyl peptidase IV (DPP4) inhibitor
Arba M.a, Ruslin R.a, Akib N.I.a, Yamin Y.a, Ombe S.a, Jessi J.a, Muzakkar M.Z.a, Tjahjono D.H.b
a Faculty of Pharmacy, Halu Oleo University, Kendari, Indonesia
b School of Pharmacy, Institut Teknologi Bandung, Bandung, 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]© 2018 Muhammad Arba et al.Research on the quantitative structure-activity relationship (QSAR) of the 4-fluoropyrrolidine-2-carbonitrile and octahydrocyclopenta[b]pyrrole-2-carbonitrile as dipeptidyl peptidase IV (DPP4) inhibitor was performed. The molecular descriptors were calculated and the best QSAR model was developed, which satisfied statistical parameters such as correlation coefficient R = 0.912 and leave-one-out validation coefficients q2 = 0.608. The predictive quality of the model was tested against test set compounds with R2pred value of 0.7057. A novel compound (ND1) was designed and its predicted IC50 was predicted, which was lower compared with that of the parent compound (S24). Molecular docking and molecular dynamics simulation of 40 ns showed the stability of binding orientation of ND1, the parent compound, and native ligand of DPP4. Prediction of affinity using molecular mechanics/Poisson-Boltzmann/surface area method revealed that the ND1 has a comparable affinity with the parent and natural ligands.[/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]Carbonitrile,Dipeptidyl peptidase,Docking,MM-PBSA,Molecular dynamic simulation,QSAR[/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/10.7324/JAPS.2018.81001[/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]