Molecular docking and density functional theory calculations of vinpocetine and teicoplanin aglycone chiral selector

Roslan, Nor Faradilla; Mustafa, Siti Fatimah Zaharah; Maarof, Hasmerya; Ajeman, Siti Nadiah Md; Ibrahim, Wan Aini Wan

doi:10.1007/s10847-020-01015-9

Cited by 1 publication

(3 citation statements)

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“…The molecular docking process begins with the formation of a grid box with a size of 50×50×50 and a grid spacing of 0.375 Å. The grid box is a space in the molecular docking calculation that is arranged as a docking interaction site [17]. Variation methods consisting of Genetic Algorithm (GA), Simulated Annealing (SA), and Local Search Parameters (LSP) have been used to find the best algorithm calculation to be used for the proposed ligand molecule docking process.…”

Section: Redocking (Native Ligand Docking)mentioning

confidence: 99%

“…This is done because the protein used as the native ligand refers to the protein used in the chromatographic column. Therefore, it is necessary to do blind docking to ensure the occurrence of docking with various possible interactions that occur throughout the protein surface area [17].…”

Section: Blind Docking (Proposed Ligand Docking)mentioning

confidence: 99%

“…This study shows that specific docking produces the complex conformation with the binding energy of -6.93 kcal/mol for R-ketorolac and -7.42 kcal/mol for S-ketorolac. This complex conformation is the best conformation with the preferred position and binding energy in molecular docking [17]. The more negative the binding energy, the more stable the bond that occurs during docking.…”

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confidence: 93%

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Molecular Docking Approach for Prediction of Chromatographic Chiral Separation of Ketorolac Using AGP Column

Sabdowati

Siswanta

Hermawan

et al. 2022

Advances in Science and Technology

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Prediction of chiral separation of R- and S-ketorolac has been carried out using a molecular docking approach. Geometry optimization using different calculation methods suggests that Hartree-Fock (HF)/6-31G is the best method to describe the most stable ketorolac structure. Docking studies have been performed on AutoDock and Gaussian software. Molecular docking results were used to predict the separation of ketorolac enantiomers in the AGP (alpha-1-acid-glycoprotein) chiral column by comparing the binding energies and types of interaction. To ensure the accuracy of the results, not only specific docking was performed, but blind docking was also conducted in this study. The results of the study show that the binding energy of S-ketorolac is more negative than that of R-ketorolac, indicating that stronger interaction between S-ketorolac and AGP occurs. Therefore, the R-ketorolac will be eluted first from the AGP column followed by S-ketorolac. As expected, this prediction is in good agreement with the experimental results of the separation of ketorolac enantiomers.

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Section: Redocking (Native Ligand Docking)mentioning

confidence: 99%

Section: Blind Docking (Proposed Ligand Docking)mentioning

confidence: 99%

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