Target Based Designing of Anthracenone Derivatives as Tubulin Polymerization Inhibiting Agents: 3D QSAR and Docking Approach

Novel anthracenone derivatives were designed through in silico studies including 3D QSAR, pharmacophore mapping, and molecular docking approaches. Tubulin protein was explored for the residues imperative for activity by analyzing the binding pattern of colchicine and selected compounds of anthracenone derivatives in the active domain. The docking methodology applied in the study was first validated by comparative evaluation of the predicted and experimental inhibitory activity. Furthermore, the essential features responsible for the activity were established by carrying out pharmacophore mapping studies. 3D QSAR studies were carried out for a series of 1,5- and 1,8-disubstituted10-benzylidene-10H-anthracen-9-ones and 10-(2-oxo-2-phenylethylidene)-10H-anthracen-9-one derivatives for their antiproliferation activity. Based on the pattern recognition studies obtained from QSAR results, ten novel compounds were designed and docked in the active domain of tubulin protein. One of the novel designed compounds “N1” exhibited binding energy −9.69 kcal/mol and predicted Ki 78.32 nM which was found to be better than colchicine

Photocatalytic Synthesis of Coumarin Derivatives Using Visible-Light-Responsive Strawberry Dye-Sensitized Titanium Dioxide Nanoparticles

This study presents a novel method for the photocatalytic synthesis of 4-aryl-6-(3-coumarinyl) pyrimidin-2 (1H)-ones (a coumarin derivative) using strawberry dye-sensitized TiO2 (SD-TiO2) under visible light. The synthesis of 4-aryl-6-(3-coumarinyl) pyrimidin-2 (1H)-ones was achieved through a three-component, one-pot condensation reaction involving 3-acetyl coumarin, aldehydes, and urea, utilizing SD-TiO2 as a reusable and innovative photocatalyst at room temperature. The resulting SD-TiO2 photocatalyst was thoroughly characterized using FT-IR, XPS, XRD, SEM, and BET. The efficacy of SD-TiO2 was evaluated by comparing it to pristine TiO2 in terms of photocatalytic activity, and the optimal conditions for the synthesis process were determined. Notably, the SD-TiO2 photocatalyst exhibited a maximum yield of the compound, reaching up to 96% in just 30 min with a catalyst concentration of 1 mg/mL. This yield surpasses traditional thermal procedures employing reflux conditions, where 1 mg/mL of SD-TiO2 is sufficient to complete the reaction. The resulting 4-aryl-6-(3-coumarinyl) pyrimidin-2 (1H)-ones were further characterized using 1H-NMR and 13C-NMR. Moreover, the stability of the SD-TiO2 photocatalyst was confirmed through recyclability experiments and spectroscopic characterization, demonstrating its practicality for up to three consecutive reaction cycles