Topological Indices and QSPR/QSAR Analysis of Some Drugs Being Investigated for the Treatment of Alzheimer's Disease Patients
DOI:
https://doi.org/10.21123/bsj.2024.10866Keywords:
Alzheimer, Drugs, E_v-degree, Topological Indices, V_e-degreeAbstract
The quantitative structure-property/activity relationships (QSAR/QSPR) analysis are important for the several properties of estimating/predicting drug-related activities, particularly in the context of the drugs used for the treatment of Alzheimer’s disease. This study uses innovative methods, such as the utilization of -degree and -degree-based topological indices, to evaluate the physicochemical features and attributes of five medications used for the treat Alzheimer’s disease: Tacrine, Donepezil, Rivastigmine, Galantamine and Huperzine A. By reducing the number of descriptors and improving their correlation with a variety of molecular properties, these topological indices provide a unique method for capturing critical molecular structural information. The main objective of this work is to clarify the complex molecular structural characteristics of Alzheimer’s disease treatment drugs pharmaceuticals by conducting thorough computations of these indices. Additionally, QSPR and QSAR analyses were performed to establish the relationship between the several physicochemical properties of the drugs and the calculated topological indices. More valuable insightful observations are obtained through the utilization of these methodologies in our investigation. The results not only advance our comprehension of the drug properties of Alzheimer's disease but also have implications for the development and optimization of drugs in the management of the disease. The objective is to enhance understanding of the properties of these compounds to address the multifactorial nature of Alzheimer’s disease and to enhance therapeutic interventions.
Received 05/02/2024
Revised 27/04/2024
Accepted 29/04/2024
Published Online First 20/07/2024
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