2020
DOI: 10.5155/eurjchem.11.1.30-36.1955
|View full text |Cite
|
Sign up to set email alerts
|

Abstract: A virtual docking simulation study was performed on thirty-five newly discovered compounds of N-(2-phenoxy) ethyl imidazo[1,2-a] pyridine-3-carboxamide (IPA), to explore their theoretical binding energy and pose with the active sites of the Mycobacterium tuberculosis target (DNA gyrase). The chemical structures of the compounds were drawn correctly with ChemDraw Ultra software, and then geometrically optimized at DFT level of theory with Spartan 14 software package. Consequently, the docking analysis was carri… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1
1

Citation Types

0
8
0

Year Published

2020
2020
2024
2024

Publication Types

Select...
8

Relationship

3
5

Authors

Journals

citations
Cited by 20 publications
(8 citation statements)
references
References 20 publications
0
8
0
Order By: Relevance
“…The docked conformations of these molecules with the lowest energy were selected for the subsequent investigations. Additionally, all the selected compounds Rerank score is a linear combination of E-inter (electrostatic, Van der Waals, H-bonding, steric) between the ligand and the protein target, and E-intra (electrostatic, Van der Waals, H-bonding, sp2-sp2, torsion) of the ligand weighted by pre-defined coefficients [17] c E-interaction is the total energy between the protein and the pose have a MolDock score < −90, which indicates that the novel inhibitors can bind the target efficiently [24]. The binding mode of compound 14 and V600E-BRA-Fiwas depicted in Fig.…”
Section: Discussionmentioning
confidence: 99%
“…The docked conformations of these molecules with the lowest energy were selected for the subsequent investigations. Additionally, all the selected compounds Rerank score is a linear combination of E-inter (electrostatic, Van der Waals, H-bonding, steric) between the ligand and the protein target, and E-intra (electrostatic, Van der Waals, H-bonding, sp2-sp2, torsion) of the ligand weighted by pre-defined coefficients [17] c E-interaction is the total energy between the protein and the pose have a MolDock score < −90, which indicates that the novel inhibitors can bind the target efficiently [24]. The binding mode of compound 14 and V600E-BRA-Fiwas depicted in Fig.…”
Section: Discussionmentioning
confidence: 99%
“…The activities were then converted/transformed into their corresponding logarithm scale using Equation (1) . 2 …”
Section: Methodsmentioning
confidence: 99%
“… 15 Data pretreatment software was use to pretreat the generated data, including the removal of uninformative data, redundancy and constant descriptors. 2 The treated data were then divided into a training and test set by application of the Kennard–Stone algorithm, in which 70% constituted the training set and 30% the test set. 16 …”
Section: Methodsmentioning
confidence: 99%
“…The docking of the ligands to the active site of S. typhi receptor (DNA Gyrase B) was achieved with the help of Auto dock vina version 4.2 by following successful docking protocols (Abdullahi et al, 2020).…”
Section: Docking Analysismentioning
confidence: 99%