In Silico Molecular Docking Studies of Multi-Potential Compounds Isolated from Premna Serratifolia L.
PremnaÂ serratifoliaL., locally called Munnaiâ€ belongs to the family â€˜Verbenaceae'.The present study was carried out to identify the phytocomponents present in the ethanol extract of leaves by GC-MS analysis. Eight compounds were identified and its mechanism of action was identified through docking analysis.Most of the drugs currently used for the breast cancer treatment produce side effects and hence we focused on plant based compounds which exhibit minimum toxic effect. Molecular docking, DFT, Pharmacophore modeling and ADMET studies were performed for those plant compounds to analyze the anti-breast cancer activity. Docking experiments were carried out between biocompounds from leaves with the target protein [Breast cancer (3S7S)] using Accelry's Discovery Studio 4.0.The result consists of eight compounds from leaves identified through GC/MS of which pentadecanoic acid,13-methyl-methyl ester is considered as the lead compound due to its desirable interaction with the target protein. The Libdockscore and Binding energy are 62.708 and Â -17.7087 respectively.
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