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Computational approach toward targeting the interaction of porphyrin derivatives with Bcl-2
Arba M.a, Yamina, Ihsan S.a, Tjahjono D.H.b
a Faculty of Pharmacy, Halu Oleo University, Kendari, Indonesia
b School of Pharmacy, Bandung Institute of Technology, 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.Bcl-2 protein has been identified as a potential therapeutic target of cancer. Many inhibitors which target the protein have been developed. Here, we investigated the interaction between porphyrin conjugated with anthraquinone group with a variation on meso substituent either pyrazolium or pyridine, and Bcl-2 using computational molecular docking and molecular dynamics simulation. Molecular docking was performed using AutoDock Vina, while molecular dynamics (MD) simulation of 50 ns was conducted using AMBER16. Our study indicates that the designed compounds interacted with crucial residues of Bcl-2 active site. Prediction of binding free energy by molecular mechanics-Poisson Boltzmann solvent accessible surface area method shows that mono-H2PzP-AQ has a comparable affinity with that of cognate ligand, 1XJ. Additionally, porphyrin binding was mainly supported by electrostatic and van der Waals energies.[/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]Bcl-2,Cancer,MM-PBSA,Molecular docking,Molecular dynamics simulation,Porphyrin[/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]The authors wish to thank Ministry of Research, Technology and the Higher Education Republic of Indonesia for[/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.2018.81208[/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]