Details

Autor(en) / Beteiligte

• Ahmed, Aftab
• Rehman, Sajid-ur
• Ejaz, Syeda Abida
• Saeed, Aamer
• Ujan, Rabail
• Channar, Pervaiz Ali
• Mahar, Khalida
• Sahito, Reshma
• Albogami, Sarah M.
• Abbas, Qamar
• Alorabi, Mohammed
• Waard, Michel De
• Batiha, Gaber El-Saber

Titel

Exploring 2-Tetradecanoylimino-3-aryl-4-methyl-1,3-thiazolines Derivatives as Alkaline Phosphatase Inhibitors: Biochemical Evaluation and Computational Analysis

Ist Teil von

• Molecules (Basel, Switzerland), 2022-10, Vol.27 (19), p.6766

Ort / Verlag

Basel: MDPI AG

Erscheinungsjahr

2022

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• The current study focused on the laboratory approach in conjunction with computational methods for the synthesis and bioactivity assessment of unique 2-tetradecanoylimino-3-aryl-4-methyl-1,3-thiazolines (2a–2k). Processes included cyclizing 1-aroyl-3-arylthioureas with propan-2-one in the presence of trimethylamine and bromine. By using spectroscopic techniques and elemental analyses, structures were elucidated. To assess the electronic properties, density functional theory (DFT) calculations were made, while binding interactions of synthesized derivatives were studied by the molecular docking tool. Promising results were found during the evaluation of bioactivity of synthesized compounds against alkaline phosphatase. The drug likeliness score, an indicator used for any chemical entity posing as a drug, was within acceptable limits. The data suggested that most of the derivatives were potent inhibitors of alkaline phosphatase, which in turn may act as lead molecules to synthesize derivatives having desired pharmacological profiles for the treatment of specific diseases associated with abnormal levels of ALPs.