Exploration of multitargeted antialzheimer's activity of safflower leaves phytoconstituents: In silico molecular docking approach

Abstract

The plants on earth are a blessing to both humans and animals. Both humans and animals depend on them, to survive in many ways. The plants help us in meeting our food demands while also aiding the treatment of numerous illnesses like alzheimer, cancer, asthma, and others. Among the numerous plants, the safflower leaves are used as vegetables in India and many Asian countries. Along with veggies, safflower leaves have a variety of health benefits for treating ailments. In this regard, the major goal of this study was to examine the multitargeted anti-alzheimer's activity of eight phytoconstituents identified in safflower leaves. Molecular docking study has been performed on each of the eight molecules with the targets linked to alzheimer's disease. The compounds were docked with beta-secretase 1, beta-secretase 2, and butyrylcholinesterase by using the autodock vina algorithm inbuilt in the PyRx software. Four FDA-approved drugs were selected for the comparative analysis along with these eight compounds. The analysis showed that almost all compounds have stronger affinity for the selected targets than FDA-approved drugs. Finally, Quercetin-7-O-(6''-O-acetyl)-β-d-glucopyranoside was selected as best based on binding energy (−8.4 to −10.2) and the interactions for all the selected targets. The toxicity analysis was also performed for best bioactive and FDA-approved drug. Finally, molecular dynamics analysis was performed to analyse the complexes stability. Overall, this study will help the scientific community and society to find a novel drug candidate for the treatment of Alzheimer's disease.

Keywords

• AD
• Molecular docking
• Molecular dynamics
• Multitargets
• Phytoconstituents
• In silico