Phytochemical-Based Drug Discovery for Breast Cancer: Combining Virtual Screening and Molecular Dynamics to Identify Novel Therapeutics.

Maternal embryonic leucine zipper kinase (MELK), a pivotal signaling protein, plays a crucial role in various physiological processes, such as cell growth, survival, and differentiation. There is currently a growing interest in MELK as a promising therapeutic target for multiple cancers, including triple-negative breast cancer (TNBC). Exploring MELK as a target offers a prospective strategy to impede cancer progression and enhance the efficacy of conventional anticancer therapies.

Crystal structure of 4-bromo-5,7-dimeth-oxy-2,3-di-hydro-1-inden-1-one.

In the title mol-ecule, CHBrO, the di-hydro-indene moiety is essentially planar but with a slight twist in the saturated portion of the five-membered ring. The meth-oxy groups lie close to the above plane. In the crystal, π-stacking inter-actions between six-membered rings form stacks of mol-ecules extending along the axis direction, which are linked by weak C-H⋯O and C-H⋯Br hydrogen bonds.