In silico evaluation of the binding mechanism of Rhododendron arboreum bioactives against catechol-o-methyltransferase in Parkinson's disease Paul Devangna, D'Souza Myrene Roselyn* Department of Biochemistry, Mount Carmel College Autonomous, Bengaluru, Karnataka, India *Corresponding author e-mail: myrene83@gmail.com
Online published on 29 June, 2023. Abstract Parkinson's disease (PD), the second most prevalent neurodegenerative disease affecting individuals at 50–60 years of age, still does not have any cure. Even the golden therapy for PD like L-DOPA has its switch-on and off effects manifesting overcontinuous use. Therefore, the need for a potential drug is the demand of the time, that would help in reducing the progression of neurodegeneration. The enzyme catechol-o-methyltransferase (COMT) involved in the metabolism of L-DOPA and DOPA is one of the targets of PD pathogenesis. Although there are three clinically prescribed COMT inhibitors available, only one traverses the blood-brain barrier (BBB) but also exhibits high hepatotoxicity. This makes it imperative to search for alternative natural molecules with comparative therapeutic effects, lipophilicity, with low toxicity. The Rhododendron family is known to have neuroprotective potential but very little is known about the species Rhododendron arboreum and its therapeutic effect on PD. In this study, we reported in silico docking analysis according to the Lamarckian algorithm principle, inhibition constant, binding energy, and ADMET studies on 12 selected phytochemicals, followed by molecular docking with respect to COMT to determine their potential inhibitory effects compared to commercial drugs. However, further in vitro, and in vivo studies are required for the clinical development of novel therapeutic drugs. Top Keywords ADMET, COMT, Molecular docking, Parkinson's disease, Rhododendron arboreum. Top |