Molecular Modelling and Activity Analysis of Mycobacterium tuberculosis DNA Gyrase B ATPase Active Site

Berk, Barkın; Şahin, Zafer

doi:10.23893/1307-2080.aps.0551

Cited by 1 publication

(1 citation statement)

References 15 publications

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“…The key amino acid residues within the docking complex model involved in the interaction between the two compounds (most active, and low active) were Gly 85 and Arg48 corroborating the studies of Berk et al 49 The type and the position of interactions were suggested by contour map analysis. This supports the validity of our results.…”

Section: Docking Analysissupporting

confidence: 84%

Combined 3D-QSAR and Molecular Docking Analysis of Thienopyrimidine Derivatives as Staphylococcus aureus Inhibitors

Ouassaf¹,

Belaidi

Khamouli³

et al. 2021

ACSi

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The discovery of antibacterials is considered one of the greatest medical achievements of all time. In this work, a combination of three computational analyzes: 3D-QSAR, molecular docking and ADME evaluation were applied in thienopyrimidine derivatives intended toward gram-positive bacterium Staphylococcus aureus. The validity of 3D-QSAR model was tested with a set of data which is divided into a training and a test set. The two models constructed (CoMFA and CoMSIA) show good statistical reliability (q2 = 0.758; r2 = 0.96; r2pred = 0.783) and (q2 = 0.744; r2 = 0.97; r2pred = 0.625) respectively. In addition, docking methods were applied to understand the structural features responsible for the affinity of the ligands in the binding of S. aureus DNA gyrase. Drug likeness and ADME analysis applied in this series of new proposed compounds, have shown that the five lead molecules would have the potential to be effective drugs and could be used as a starting point for designing compounds against Staphylococcus aureus.

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Section: Docking Analysissupporting

confidence: 84%