Enhancing Drug Design across Multiple Therapeutic Targets with CVAE Generative Models.

Drug discovery is a costly and time-consuming process, necessitating innovative strategies to enhance efficiency across different stages, from initial hit identification to final market approval. Recent advancement in deep learning (DL), particularly in drug design, show promise. Generative models, a subclass of DL algorithms, have significantly accelerated the drug design process by exploring vast areas of chemical space.

Synthesis and in vitro cytotoxicity of benzoxazole-based PPARα/γ antagonists in colorectal cancer cell lines.

A series of benzoxazole-based amides and sulfonamides were synthesized and evaluated for their human peroxisome proliferator-activated receptor (PPAR)α and PPARγ activity. All tested compounds showed a dual antagonist profile on both PPAR subtypes; based on transactivation results, seven compounds were selected to test their in vitro antiproliferative activity in a panel of eight cancer cell lines with different expression rates of PPARα and PPARγ. 3f was identified as the most cytotoxic compound, with higher potency in the colorectal cancer cell lines HT-29 and HCT116.

Novel Reversible Inhibitors of Xanthine Oxidase Targeting the Active Site of the Enzyme.

Xanthine oxidase (XO) is a flavoprotein catalysing the oxidation of hypoxanthine to xanthine and then to uric acid, while simultaneously producing reactive oxygen species. Altered functions of XO may lead to severe pathological diseases, including gout-causing hyperuricemia and oxidative damage of tissues. These findings prompted research studies aimed at targeting the activity of this crucial enzyme.