S.K. MISRA*^#, P. SINGH*, V. SINGH*, S.K. SINGH**

https://www.doi.org/10.59277/RJB.2026.1.02 

^*Department of Chemistry, “K.S. Saket” P.G. College, Ayodhya, U.P., India

^**Department of Chemistry, Kisan P.G. College, Baharaich, U.P., India

Alzheimer’s disease (AD) is a neurodegenerative disease which starts slowly and gradually worsens by the progressive degeneration of central nervous system neurons. As the disease advances, symptoms appear such as dementia, delusions, failure of thinking skills, cognitive dysfunction, mood swings, self-neglect, loss of motivation and behavioral issues. The γ-secretase modulator compounds emerged as better option for the treatment of Alzheimer’s disease in recent years. In our study, density functional theory (DFT) based quantum mechanical descriptors have been used for the quantitative structure activity relationship (QSAR) study of twenty-eight derivatives of fused   5, 6 – bicyclic heterocycles as anti-Alzheimer’s agents. The descriptors dipole moment, total energy, conformation minimum energy, ionization potential, electron affinity, heat of formation and electrophilicity index were used in our study. The value of the coefficient of determination (r²) and cross validation coefficient (rCV²) for the best QSAR model of this set of compounds is 0.846104 and 0.734673 respectively. The best QSAR model has been obtained by using descriptors dipole moment, total energy, conformation minimum energy and ionization potential.

Key words: Anti-Alzheimer’s agents, DFT, dipole moment, total energy, ionization potential.

Corresponding author’s e-mail:   pandit543sanjay@gmail.com

 

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