David Stephen, A Theoretical search of crystal polymorphs of temozolomide. Heliyon, 8. pp. 1-14. ISSN 2405-8440

[thumbnail of 40. Heliyon.pdf] Text
40. Heliyon.pdf - Published Version
Download (5MB)

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: 22 Jun 2022 05:12
Last Modified: 22 Jun 2022 05:19
URI: http://ir.psgcas.ac.in/id/eprint/1236

Actions (login required)

View Item
View Item
Altmetric