Anthraquinones extracted from Rubia cordifolia Linn as potential ligands to treat Alzheimer’s disease:(TJPS-2020-0120.R2)

Abstract

Objective: The present investigation aims to predict the pharmacokinetic aspects and assessing the anti-Alzheimer’s activity using molecular docking platform. The virtual screening data observed for isolated compounds from Rubia cordifolia L., were compared with ex-vivo pharmacological studies on muscle contraction. Methods: Compounds 2-Methyl Anthraquinone (MAQ) and Quinizarine (QNZ) were isolated from Rubia cordifolia L., and evaluated for absorption, distribution, metabolism, excretion, and toxicity (ADMET). Molecular docking was performed with the help of Mcule software on five drug targets AChE, CDK5, GSK3β, MAO-B and BACE1 . The pharmacological activity was screened by recording the muscle contractions of chick ileum. Results: in silico studies has shown that the compounds possess drug likeliness, appreciated absorption, distribution, admired bioavailability, acceptable toxicity profile and ability to cross the blood brain barrier. The multi-target screeningof AChE, CDK5, MAOB, GSK3β for MAQ and QNZ showed greater binding energy of -9.9, -10, -10.5, -9.4 kcal/mol and -9.6, -9.1, -9.9, -8.9 kcal/mol, respectively. Conclusion: The in-silico parameters have shown good pharmacokinetic profile of the isolated compounds. The binding energy and affinity of amino acids with ligands has similar behavior in the ex vivo studies. It is suggested that the isolated compounds have promising pharmacological activity for treating Alzheimer’s disease.

:TJPS-2020-0120.R2