Theoretical search of crystal polymorphs of temozolomide.

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 tot

SUBMITTER: Arputharaj DS 

PROVIDER: S-EPMC9189895 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature