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Computational Vibrational Spectroscopy of Hydrophilic Drug Irinotecan

Authors:
Bojana Koteska
Anastas Mishev
Maja Simonoska Crcarevska
Jasmina Tonic Ribarska
Marija Glavas Dodov
Ljupco Pejov

Keywords: theoretical vibrational spectroscopy; high-performance computing; computational modelling; drugs; density functional theory

Abstract:
A computational study of structural and vibrational spectroscopic properties of hydrophilic drug irinotecane was carried out. Both static and dynamical approaches to the problem have been implemented. In the static ones, vibrational spectra of the title system were computed within the double harmonic approximation, diagonalizing the mass-weighted Hessian matrices. These were calculated for the minima on AM1, PM3, PM6 and B3LYP/6-31G(d,p) potential energy surfaces. Within the dynamical approach, atom-centered density matrix propagation scheme was implemented at AM1 level of theory. From the computed molecular dynamics trajectories at series of temperatures (ranging from 10 to 300 K), velocity-velocity autocorrelation function was calculated and the vibrational density of states was sequentially obtained by Fourier transformation. Comparison with the experimental data revealed that the employed density functional level of theory exhibited remarkable performances. Of all semiempirical theoretical levels, PM6 was found to perform best, comparable to B3LYP/6-31G(d,p) when lower-frequency region is in question.

Pages: 11 to 16

Copyright: Copyright (c) IARIA, 2016

Publication date: August 21, 2016

Published in: conference

ISSN: 2308-4537

ISBN: 978-1-61208-501-2

Location: Rome, Italy

Dates: from August 21, 2016 to August 25, 2016