Discovery of novel targets and mechanisms of MEK inhibitor Selumetinib for LGG treatment based on molecular docking and molecular dynamics simulation

Zhang, Dongdong; Zhang, Tieying; Zhu, Jianbo; Li, Jin

doi:10.1007/s00894-022-05132-9

Cited by 3 publications

(1 citation statement)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In our previous research, we observed that compounds 3, 3e, and 4 demonstrated broad-spectrum antibacterial activity against four strains of Gram-negative bacteria (Pseudomonas aeruginosa, Klebsiella pneumoniae, Salmonella spp., and Escherichia coli), one strain of Gram-positive bacteria (Staphylococcus aureus), and a fungal strain (Candida albicans). Therefore, in light of this characteristic, the present study employed the Swiss Target Prediction database (http://swisstargetprediction.ch, accessed on 19 July 2023) using the following chemical structures as input, respectively [7]: SMILES code of compound 3, compound 4, and compound 3e. These compounds were used as keywords to predict potential drug targets the three clarithromycin derivatives.…”

Section: Screening Of Clindamycin Targetsmentioning

confidence: 99%

Structure–Activity Relationship Target Prediction Studies of Clindamycin Derivatives with Broad-Spectrum Bacteriostatic Antibacterial Properties

Jia,

Zhang,

Zhu

2023

Molecules

View full text Add to dashboard Cite

This study investigated the potential of clindamycin derivatives with broad-spectrum antibacterial properties. The main goal was to identify new antibacterial targets to lay the foundation for developing novel antimicrobial agents. This research used molecular docking and dynamics simulations to explore how clindamycin derivatives could combat bacterial resistance and widen their antibacterial capabilities. Three different clindamycin derivatives were studied against 300 target proteins. Among these, 26 proteins were found to be common targets for all three derivatives. After further screening through molecular docking and dynamics simulations, four specific protein targets were identified. Notably, one of these targets, cell division protein FtsZ, was found to be primarily located in the cyto and cyto_nucl compartments. These findings suggest that clindamycin derivatives have the potential to address bacterial resistance and broaden their antibacterial effectiveness through these identified protein targets.

show abstract

Section: Screening Of Clindamycin Targetsmentioning

confidence: 99%