Molecular docking and dynamics studies to identify novel active compounds targeting potential breast cancer receptor proteins from an indigenous herb Euphorbia thymifolia Linn

Breast cancer has become most prevalent disease and their incidence has doubled in Indian scenario. Targeted therapy with the novel compounds derived from plants could be the promising approach for the development of drugs. Euphorbia thymifolia L is a widely growing tropical herb which has been reported for its various ethnopharmacological properties, including anticancer properties. The aim of the present study was to identify the active phytocompounds present in the methanolic extract using an In-silico approach. The methanolic extract of E. thymifolia (ME.ET) was subjected to GC-MS analysis and the identified compounds were docked with potential protein targets implicated in breast cancer such as ERK1, AKT, EGFR/HER2, ER, MELK, PLK1, PTK6. Compounds with good docking score were further subjected to dynamics study to understand the protein ligand binding stability, ligand pathway calculation, molecular mechanics energies combined with Poisson-Boltzmann (MM/PBSA) calculation using Schr..., Euphorbia thymifolia is an ethnopharmacologically used herb that grows widely in the tropical countries. The aerial parts of Euphorbia thymifolia L. were procured from the uncultivated areas of Udupi District during the month of April to June. The plant material was identified and authenticated by the Taxonomist Dr K. Gopalakrishna Bhat, Professor of Botany (Rtd.), Poorna Prajna College, Udupi. The plant sample has been deposited in the Herbarium of the Department of Pharmacognosy, Manipal college of pharmaceutical sciences. (Herbarium Voucher no: PP624) The aerial parts of Euphorbia thymifolia L. were collected, washed thoroughly and carefully with distilled water to remove all the soil and debris. The plant material was shade dried at room temperature for 15 days until dry and crisp. After drying the shoots of E. thymifolia L., they were powdered and stored at 4℃.
Methanolic extract by cold maceration method & GC-MS Analysis.
The crude extract (10% w/v) 35 g in 350 ml was prepare..., , # Molecular docking and dynamics studies to identify novel active compounds targeting potential breast cancer receptor proteins from an indigenous herb Euphorbia thymifolia Linn

## Description of the data and file structure

Euphorbia thymifolia is an ethnopharmacologically used herb that grows widely in the tropical countries. The aerial parts of Euphorbia thymifolia L. were procured from the uncultivated areas of Udupi District during the month of April to June. The plant material was identified and authenticated by the Taxonomist Dr K. Gopalakrishna Bhat, Professor of Botany (Rtd.), Poorna Prajna College, Udupi. The plant sample has been deposited in the Herbarium of the Department of Pharmacognosy, Manipal college of pharmaceutical sciences. (Herbarium Voucher no: PP624) The aerial parts of Euphorbia thymifolia L. were collected, washed thoroughly and carefully with distilled water to remove all the soil and debris. The plant material was shade dried at room temperature for 15 da...