Experimental, Theoretical, and In Silico Studies of Potential CDC7 Kinase Inhibitors.

ABSTRACT: In this work, we present the synthesis, solid-state characterization, and in silico studies of two pyrazole derivatives: 5-(2-methylphenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde (I) and 5-(4-methylphenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde (II). The molecular crystal properties, in terms of intermolecular hydrogen bonds and other weak interactions, are analyzed using single crystal X-ray diffraction. The Hirshfeld surfaces computational method is used to quantify the intermolecular interactions, density functional theory for theoretical structural optimization, and its comparison with the experimental structure and in-silico studies using docking and molecular dynamics studies of I and II with CDC7-kinase. In addition, the quantum theory of at

SUBMITTER: Byadarahalli Ravindranath K 

PROVIDER: S-EPMC11740380 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature