In Silico Investigations of Imipenem-Cyclodextrin Interactions

Molecular Operating Environment (MOE) 2014.09 software (Chemical Computing Group, Montreal, QC, Canada) was used to investigate the docking, energy scores and potential orientation of imipenem within the cavity and/or rim of β-CD and HP β-CD. The 3D structure of β-CD was downloaded from Protein Data Bank (PDB) at https://www.rcsb.org (1 June 2022) as PDB file code: 5E6Z [21 (link)]. The 3D structure of HP β-CD was designed using the builder interface of MOE software via substituting the hydroxyl group with isopropyl radicals [22 (link)]. Compounds were docked into the cavity of the CDs using an induced-fit docking protocol using the Triangle Matcher method and dG scoring system for pose ranking.

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Farhan S.M., El-Baky R.M., Ahmed H.R., Fathalla Z., Alamri A., Abdelkader H, & Fatease A.A. (2023). Comparative Investigation into the Roles of Imipenem:Cyclodextrin Complexation and Antibiotic Combination in Combatting Antimicrobial Resistance in Gram-Negative Bacteria. Pharmaceuticals, 16(10), 1508.

Publication 2023

MOE) 2014.09 software

Cavity Hydroxyl radicals Imipenem

Corresponding Organization : King Khalid University

Other organizations : Minia University

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Variable analysis

independent variables

Molecular Operating Environment (MOE) 2014.09 software
Docking, energy scores and potential orientation of imipenem within the cavity and/or rim of β-CD and HP β-CD

dependent variables

Docking, energy scores and potential orientation of imipenem within the cavity and/or rim of β-CD and HP β-CD

control variables

3D structure of β-CD downloaded from Protein Data Bank (PDB) at https://www.rcsb.org (1 June 2022) as PDB file code: 5E6Z
3D structure of HP β-CD designed using the builder interface of MOE software via substituting the hydroxyl group with isopropyl radicals

positive controls

Not specified

negative controls

Not specified

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