Effect of Imperatorin in Neuropathology of Parkinson’s Disease: An In Silico Study

Sumathi Thangarajan; Krishnapriya Madhu Varier; Arulvasu Chinnasamy

Sumathi Thangarajan Department of Medical Biochemistry, Dr. A.L.M. Post Graduate Institute of Basic Medical Sciences, University of Madras, Taramani Campus, Chennai, India.
Krishnapriya Madhu Varier Department of Medical Biochemistry, Dr. A.L.M. Post Graduate Institute of Basic Medical Sciences, University of Madras, Taramani Campus, Chennai, India.
Arulvasu Chinnasamy Department of Zoology, University of Madras, Guindy Campus, Chennai, India.

Keywords: Imperatorin, Antioxidants, Autodock 4.2, WHAT IF, Pre-ADMET, molinspiration.

Abstract

Parkinson’s disease (PD) is an age related neurodegenerative disorder characterized by the dopaminergic neurons loss in the midbrain. Even though there are some drugs in the market to ease parkinsonian symptoms, an accurate drug to prevent or cure the disease is still unknown. This study is an attempt to estimate in silico; a bioactive plant fucocoumarin Imperatorin; for its ability as an anti-PD drug, using Autodock 4.2, Pre-ADMET and molinspiration tools against the antioxidants involved in neuropathology of PD, keeping amantadine as a positive control. The molecules selected for the study are Cyclo- Oxygenase 1 (COX-1), Homo-Oxygenase-1(HO-1), NRF2-Keap1, Lipo-Oxygenase 1(LOX-1), Phospholipase A2 (pA2), DJ-1 and superoxide dismutase (SOD). The reliability of the 3 Dimensional (3-D) structures generated were confirmed using WHATIF Server. The study predicted Imperatorin as a potent anti-PD drug, being good inhibitors of COX-1, HO-1 and LOX-1, having less human toxicity and better ability to cross Blood Brain-Barrier (BBB).