A Structural and Investigation of Potential CDC7 Kinase Enzyme Inhibitors.

A crucial role in the regulation of DNA replication is played by the highly conserved CDC kinase. The CDC7 kinase could serve as a target for therapeutic intervention in cancer. The primary heterocyclic substance is pyrazole, and its derivatives offer great potential as treatments for cancer cell lines.

Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective.

Alzheimer's disease (AD) is the grievous neurodegenerative disorder. Reportedly, many enzymes are responsible for this disease, in which notably, acetylcholinesterase (AChE) and β-secretase (BACE1) are largely involved for AD. An experimental study reports that silibinin molecule inhibits both AChE and BACE1 enzymes.

Binding studies of known molecules with acetylcholinesterase and bovine serum albumin: A comparative view.

The interactions between selected molecules (piperine, tacrine, curcumin and silibinin) and proteins (acetylcholinesterase and bovine serum albumin) were investigated by Fluorescence spectroscopy, molecular docking, molecular dynamics, free energy calculation and non-covalent interaction analysis. These binding characteristics are of huge interest for understanding pharmacokinetic mechanism of the target molecules. The steady-state emission spectrum results showed that presence of static quenching mode for piperine, tacrine, curcumin, silibinin molecules with BSA and AChE complexes separately and this excitation-emission matrix analysis suggest that formation of ground-state complex between piperine, tacrine, curcumin, silibinin drugs and both BSA, AChE protein molecules.

Discovery of new potential triplet acting inhibitor for Alzheimer's disease via X-ray crystallography, molecular docking and molecular dynamics.

The most common brain disorder of late life is Alzheimer's disease (AD), which is highly complicating dementia. There are several drug targets which are reported to control the severe level of AD; notably, acetylcholinesterase, β-Secretase and glycogen synthase kinase enzymes are approached as a good drug targets for AD. Hence, the present study mainly focused to discover newly synthesized molecule (7-propyl-6H-pyrano[3,2-c:5,6-c']dichromene-6,8(7H)-dione) as a potential triplet acting drug for above said enzymes through the analysis of X-ray crystallography, molecular docking, molecular dynamics and quantum chemical calculation.