Investigations of structural, spectral (IR and NMR) and in silico analyses of boron compounds as SERM inhibitor

Abstract

• Detail computational analyses were done over the boron compounds. • Structural and spectral characterizations were done in detail. • SERM properties of boron compounds were investigated. • Active amino acid chain was determined in estrogen receptor. • Leucine was found as the most active amino acid. Computational analyses of selected boron compounds are performed at M06–2X/6–31+ G (d,p) level in vacuum and water. Simulated X-Ray structure and structural parameters are reported. In spectral analyses, IR spectrum are examined with VEDA program and vibration modes of selected peaks in IR spectrum are revealed. As for the NMR spectrum, chemical shift value of carbon, hydrogen, nitrogen and boron atoms are calculated for studied compounds. In addition to characterization studies, electronic properties of studied boron compounds are investigated by the calculation of contour plots and MEP maps of mentioned compounds. Finally, anticancer properties of studied compounds are investigated by molecular docking calculations. 6VPK, estrogen receptor, is selected as target protein in this study. Selective estrogen receptor modulator (SERM) properties of studied compounds are investigated due to the fact that inhibiting of the estrogen receptor is one of the cancer preventions. As a result, compound ( 2 ) and ( 4 ) are the best drug candidates due to the fact that their results are similar to each other. Amino acids between 525 and 539 in target protein are determined as effective in targeted drug development. Finally, leucine is identified as the most interacting amino acid.