Please use this identifier to cite or link to this item: https://doi.org/10.3390/biom12081093
Title: 3-Chloro-3-methyl-2,6-diarylpiperidin-4-ones as Anti-Cancer Agents: Synthesis, Biological Evaluation, Molecular Docking, and In Silico ADMET Prediction
Authors: Ramalingam, Arulraj 
Mustafa, Nurulhuda 
Chng, Wee Joo 
Medimagh, Mouna
Sambandam, Sivakumar
Issaoui, Noureddine
Keywords: Science & Technology
Life Sciences & Biomedicine
Biochemistry & Molecular Biology
piperidin-4-ones
myeloma
leukemia
lymphoma
molecular docking calculation
computational ADMET
PROPERTY-BASED DESIGN
FACTOR XA INHIBITORS
DRUG ABSORPTION
KINASE
PYRROLIDIN-2-ONES
OPTIMIZATION
PIPERIDINES
SOLUBILITY
ACTIVATION
DISCOVERY
Issue Date: 1-Aug-2022
Publisher: MDPI
Citation: Ramalingam, Arulraj, Mustafa, Nurulhuda, Chng, Wee Joo, Medimagh, Mouna, Sambandam, Sivakumar, Issaoui, Noureddine (2022-08-01). 3-Chloro-3-methyl-2,6-diarylpiperidin-4-ones as Anti-Cancer Agents: Synthesis, Biological Evaluation, Molecular Docking, and In Silico ADMET Prediction. BIOMOLECULES 12 (8). ScholarBank@NUS Repository. https://doi.org/10.3390/biom12081093
Abstract: Piperidine pharmacophore-containing compounds have demonstrated therapeutic efficacy against a range of diseases and are now being investigated in cancer. A series of 3-chloro-3-methyl-2,6-diarylpiperidin-4-ones, compounds (I–V) were designed and synthesized for their evaluation as a potential anti-cancer agent. Compounds II and IV reduced the growth of numerous hematological cancer cell lines while simultaneously increasing the mRNA expression of apoptosis-promoting genes, p53 and Bax. Molecular docking analyses confirmed that compounds can bind to 6FS1, 6FSO (myeloma), 6TJU (leukemia), 5N21, and 1OLL (NKTL). Computational ADMET research confirmed the essential physicochemical, pharmacokinetic, and drug-like characteristics of compounds (I–V). The results revealed that these compounds interact efficiently with active site residues and that compounds (II) and (V) can be further evaluated as potential therapeutic candidates.
Source Title: BIOMOLECULES
URI: https://scholarbank.nus.edu.sg/handle/10635/234468
ISSN: 2218-273X
DOI: 10.3390/biom12081093
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