David Stephen, Arputharaj (2022) Theoretical search of crystal polymorphs of temozolomide. Heliyon, 8. pp. 1-14. ISSN 2405-8440

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Abstract

Possible polymorphic forms of the chemotherapy drug, temozolomide were predicted from the ab initio and DFT
methods. The lattice minimization via distributed multipole analysis was carried out for the hypothetical
generated structures. A crystal with unit cell parameters close to the real one and of same space group was
retrieved, with partly similar packing and interactions. The analysis of inter molecular interaction (through
Hirshfeld surface) and electrostatic potential reveals the complementary sites in the molecule. The 26 predicted
structures were analyzed with respect to two computed lattice energies and hydrogen-bond propensity. The lattice
energy of the real crystal [EXP] packing ranked number 6 compared on the basis of DMACRYS software and
number 3 on the basis of the total lattice energy issued from the Crystalexplorer17 software at the B3LYP/6-
31G** level of theory. The molecule has two strong hydrogen bond donors and five strong acceptors. The predicted packings are stabilized by one or two strong N–H…O/N–H…N as well as weak C–H…O/C–H…N and H…π
hydrogen bonds. While the real structure with Z’ ¼ 1, EXP, forms only one strong H-bond (N–H…O¼C), several of
the predicted packings form two strong H-bonds. Two predicted crystal packings have unit cell parameters close
to the real structure, one of them shares several common intermolecular interactions

Item Type: Article
Uncontrolled Keywords: Temozolomide Polymorphism Crystal structure prediction Interaction energies
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 06 Oct 2022 04:47
Last Modified: 06 Oct 2022 04:47
URI: http://ir.psgcas.ac.in/id/eprint/1565

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