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ISSN 2063-5346
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MOLECULAR DOCKING, ADME TOXICITY EVALUATION OF INDIAN MEDICINAL PLANTS FOR ANXIOLYTIC PROPERTY - AN IN-SILICO APPROACH

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Divya Devi , Lavanya Panneer Selvam, Solomon Yotham Kumar, Enaganuri Abhilasha Reddy, Prem Kumar, Logeshwari Bala[a], Chetan Ashok, Vijaya Kumar, Shyam Sundar Dhanapal, Srikanth Jeyabalan
» doi: : 10.48047/ecb/2023.12.8.333

Abstract

One of the most prevalent mental disorders in today's society that affects children and adolescents is anxiety, which includes neurobiological, cognitive, and behavioural components. The present study is to perform In-silico docking analysis of major active constituents identified in Indian traditional medicinal plants namely Convolvulus prostratus (shankhpushpi), Syzygium aromaticum, Nigella sativa, Withania somnifera, Punica granatum and phytochemical constituents are 4- hydroxycinnamic acid, Delphinidin, Kaempferol, Taraxerone, Eugenol, Carvacrol, Anaferine and Pelletierine will be determined there for anxiolytic activity. The phytochemical constituents are retrieved from PubChem chemical database. The target for the docking are GABA (PDB ID: 4COF), Dopamine D2 (PDB ID: 6LUQ), Dopamine D3 (PDB ID: 3PBL) and Serotonin (PDB ID: 6VRH) receptors responsible for anxiety and are selected as the targets for anxiolytic activity which are taken from Protein Data Bank. In silico docking was performed by using Molegro Virtual Docker (MVD). The parameter used for docking are MolDock score, Rerank score and hydrogen bond interactions. The dock score and binding patterns of the phytochemical constituents are compared against the standard drugs. The phytochemical constituent for drug discovery has provided greater MolDock score compared against standard drug, maximum affinity, binding patterns is similar and potential than that of the standard drugs. The investigated phytoconstituents support the anxiolytic activity claims of their source plants and exhibit promise as anxiolytic activity lead.

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