Growth, computational studies, and docking analysis on alpha-pyrrolidinopentiophenone hydrochloride monohydrate single crystal

• Main Authors: Mugeshini, S., Santhakumari, R., Rajeswari, N., Amudha, G., Chandrika, D., Sagadevan, Suresh
• Format: Article
• Published: Elsevier 2022
• Subjects: QD Chemistry
• Online Access: http://eprints.um.edu.my/33749/
• Institution: Universiti Malaya

The title compound, alpha-pyrrolidinopentiophenone hydrochloride monohydrate (alpha-PVP) was grown using the solvent methanol through solution growth technique at room temperature. The crystalline nature and its parameters were confirmed by single and powder X-ray diffraction (XRD) studies. The Fourier Transform Infrared Spectroscopy was used to identify the presence of vibrational frequencies for the title compound. UV-vis-NIR spectral and fluorescence analyses were carried out in order to ascertain its optical properties. Through 3D molecular Hirshfeld surface analysis, the crystal with multi inter contacts was pictured while its total surface area was quantified using a 2D fingerprint generated by DFT/B3LYP/6-311++G (d,p) in the standard basis set method, and the bandgap energy was measured. The MEP map was examined, for analyzing electrophilic and nucleophilic attack sites. The molecular NLO properties such as static dipole moment, mean polarizability, anisotropy of polarizability, and first-order hyperpolarizability were calculated. To investigate the biological activity of the alpha-PVP molecule, molecular docking was used to determine the lengths of hydrogen bonds and binding energy with various antifungal proteins. (C) 2021 Elsevier B.V. All rights reserved.