Prediction of ESR1 Network and Molecular Modeling Analysis of Bioactive Molecules from Ficus microcarpa Targeting ER-alpha for Breast Cancer Therapy

Ficus microcarpa L. f. is a common tree found in India, as well as South, Southeast, and East Asia, and is known locally as Kallichi maram (Tamil). The major phytochemicals from F. microcarpa have anti-cancer properties. This study focusses on analysing the network of target estrogen receptor (ESR1), a hormonal-receptor linked to breast cancer with its functional genes. The greater scores of binding energies was observed with friedelin, epifriedelanol, and taraxerol with − 10.2, -9.8, and − 9.6 kcal/mol. The band gap energies of these three compounds were calculated based on molecular orbitals confirming the structural stability. The electrophilic and nucleophilic attacks on the friedelin, epifriedelanol, and taraxerol were identified through electrostatic surface potential. The lead compounds’ physicochemical and pharmacokinetic characteristics proved their better biocompatibility and safety profile. Molecular dynamic simulation for a time-period of 100 nanoseconds revealed the complex structure of target ERα with friedelin, epifriedelanol, and taraxerol were stable in the biological environment. The protein backbone showed very minimal deviation and fluctuation of amino acids after binding with top hit ligands friedelin, epifriedelanol, and taraxerol. The computational results suggest that these findings can be beneficial in the development of chemotherapeutic agent against luminal type breast cancer by targeting estrogen receptor-alpha.