S. aureus GT Binding with Isatin

Molecular models between the S. aureus monofunctional GT (protein PDB code: 3HZS) and isatin analogues was performed using AutoDock Vina.^{52 (link)} All the 3D coordinates of isatin analogues were generated by ChemDraw Ultra 8.0 and energy minimized by Avogadro with Merck Molecular Force Field 94 (MMFF94).⁵³ The protein PDB and ligands MOL2 files were handled by reported procedures.^{54 (link)} The docking box contained the whole GT pocket.

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Wang Y., Liang Z., Zheng Y., Leung A.S., Yan S.C., So P.K., Leung Y.C., Wong W.L, & Wong K.Y. (2021). Rational structural modification of the isatin scaffold to develop new and potent antimicrobial agents targeting bacterial peptidoglycan glycosyltransferase. RSC Advances, 11(29), 18122-18130.

Publication 2021

ChemDraw Ultra 8.0

Isatin Ligands Molecular force Protein

Corresponding Organization : Kowloon Hospital

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Variable analysis

independent variables

Isatin analogues

dependent variables

Molecular models between the S. aureus monofunctional GT (protein PDB code: 3HZS) and isatin analogues

control variables

S. aureus monofunctional GT (protein PDB code: 3HZS)
Docking box contained the whole GT pocket

Annotations

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