Evaluation of conformational and spectral behavior and prediction of biological activity and chemical reactivity descriptors of Levosimendan

Abstract

The conformational behavior and structural stability of Levosimendan (LVM) is investigated by density functional theory. The spectroscopic properties are analyzed using 1H NMR, FT-IR and Raman techniques. The 1H NMR chemical shifts of the molecule are calculated by Gauge independent atomic orbital method and compared with the experimental results. The vibrational spectra have been interpreted with the aid of normal coordinate analysis. A comparison of normal modes of both the conformers has been made in terms of change in wavenumbers, intensities and potential energy distribution. Lipophilicity and aqueous solubility have been calculated to estimate the absorption and distribution properties of drug which dictate the success or failure rate of drug discovery and development. ‘Prediction of Activity Spectra for Substances’ analysis has been done to predict the possible biological activities of LVM. Molecular docking has been performed to investigate the potential of the LVM molecule to bind with human cardiac troponin C receptor. Several chemical reactivity descriptors such as ionization energy, electron affinity, chemical potential, global hardness and electrophilicity have been evaluated to understand the molecular properties. The possible electrophilic and nucleophilic reactive sites of the molecule are studied using molecular electrostatic potential surface and Fukui function.