Entropy estimation in acetylcholinesterase-donepezil interaction through topological indices: a graph theoretical perspective
K. Jyothish
In this work, we investigate the molecular interaction between acetylcholinesterase (AChE) and the Alzheimer’s medication donepezil using a graph-theoretical approach. We have presented the molecular graphs of AChE, donepezil, and their docked complex and calculated a set of degree-based topological indices, along with their respective Shannon entropy values. The entropy values measure the structural complexity and information content integral to each molecular graph. The study indicated a unifo