Probing a lead inhibitor from the Thymus vulgaris against the Alzheimer protein: Human beta secretase

Santosh R. Kshirsagar1,Email

Sandip P. Gondake1

Sagar I. Shinde1

Milan Hait2,Email

1Department of Chemistry, Dada Patil Mahavidyalaya, Karjat, Ahmednagar, MH- 414402, India
2Department of Chemistry, Dr. C.V. Raman University, Kargi Road, Kota, Bilaspur, C.G.-495113, India.

Abstract

Alzheimer's disease continues to be a focus of research due to the fact that it affects millions of people worldwide as a result of the lack of effective therapeutic options. The primary goal of this study was to use computer-aided drug design methods to find a natural source of an Alzheimer's-fighting active molecule. The human beta secretase protein and the Thymus vulgaris phytoconstituents are being studied for their potential roles in Alzheimer's disease. The protein and ligand can both be made more energy efficient by applying the smart minimized algorithm. The protein 1ym2's binding pocket was packed with 12 ligands. In the docking process, thymol was determined to be the best molecule with -26.2201 kcal/mol energy among the 12 phytoconstituents explored. Because of the strong interaction of the π-π staked, π-Alkyl, Alkyl and hydrogen bonds with the beta secretase's internal cavity, thymol binds strongly. Similarly, para-Cymene produces affinity energy of -21.6366 kcal/mol. Further the ADMET analysis revealed that the 8 phytochemicals of Thymus vulgaris shows good drug likeness properties and does not show any toxic analysis.  In light of these findings, the 8 molecules above will be the lead fragment and the molecule that will definitely cure Alzheimer's disease.

Probing a lead inhibitor from the Thymus vulgaris against the Alzheimer protein: Human beta secretase