Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-Tox

Escherichia coli is presented in the human intestines as a harmless bacterium, but if it exceeds the normal threshold, it will be pathogenic bacteria causing other pathogens to grow faster; there are also subspecies, each of which causes a different disease, such as intestinal or urinary infections,...

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Published in:Structural chemistry 2023-06, Vol.34 (3), p.1173-1187
Main Authors: Abdessadak, Oumayma, Alaqarbeh, Marwa, Zaki, Hanane, Almohtaseb, Firas, Alsakhen, Nada, Ajana, Mohammed Aziz, Lakhlifi, Tahar, Bouachrine, Mohammed
Format: Article
Language:English
Subjects:
Alanine
Antibacterial agents
Antiinfectives and antibacterials
Bacteria
Chemistry
Chemistry and Materials Science
Computer Applications in Chemistry
Dynamic stability
E coli
Enzymes
Escherichia coli
Flavonoids
Health aspects
Herbal medicine
Intestine
Isoflavones
Medicinal plants
Medicine, Botanic
Medicine, Herbal
Molecular docking
Molecular dynamics
Original Research
Physical Chemistry
Senna
Sennosides
Theoretical and Computational Chemistry
Toxicity
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Summary:Escherichia coli is presented in the human intestines as a harmless bacterium, but if it exceeds the normal threshold, it will be pathogenic bacteria causing other pathogens to grow faster; there are also subspecies, each of which causes a different disease, such as intestinal or urinary infections, which can be severe. A theoretical study on the Kaempferol derivative compounds, which belongs to the flavonoids extracted from Senna Alexandrina plant as part of medicinal plant-based drugs and five other derivatives (collected according to literature) against Escherichia coli UDPMurNAc-tripeptide d-alanyl-d-alanine-adding enzyme (MurF) as a therapeutic target. The antibacterial effect of Senna alexandrina was studied using computational molecular docking to investigate the interaction type between Kaempferol derivatives and MurF. In addition, molecular dynamics simulation for M1-Kaempferol derivative and MurF complex show high stability over time (0–100 ns). The toxicity of Kaempferol derivative as a potential drug was determined by ADME-Tox profile for M1-Kaempferol derivative to show their ability to intervene in an antibacterial drug.
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-022-02068-x