CRYSTAL STRUCTURE PREDICTION IN THE CONTEXT OF PHARMACEUTICAL POLYMORPH SCREENING AND PUTATIVE POLYMORPHS OF CIPROFLOXACIN


Pawanpreet Singh, Renu Chadha

Abstract


Molecular simulation is increasingly used by medicinal chemists in the process and product development. Reliable computational predictions are of great value not only for the design of an active pharmaceutical ingredient with novel properties but also for the avoidance of an undesirable change of form in the late stages of development of an industrially important molecule. In the pharmaceutical industry, drug polymorphism can be a critical problem and is the subject of various regulatory considerations. This contribution tried to review the fuzzy frontiers between the chemical structure of the molecule and its crystal energy landscape with a particular focus on the crystal structure prediction (csp) methodology to complement polymorph screening. A detailed application of csp in the pharmaceutical industry is illustrated on ciprofloxacin; describing its putative polymorphs. This approach successfully identifies the known crystal form within this class, as well as a large number of other low-energy structures. The performance of the approach is discussed in terms of both the quality of the results and computational aspects. csp methods are now being used as part of the interdisciplinary range of studies to establish the range of solid forms of a molecule. Moreover, further methodological improvements aimed at increasing the accuracy of the predictions and at broadening the range of molecules i.e. cocrystals, salts and solvates.


Keywords


Computational, Crystal energy landscape, Crystal structure prediction, Polymorph, Ciprofloxacin

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About this article

Title

CRYSTAL STRUCTURE PREDICTION IN THE CONTEXT OF PHARMACEUTICAL POLYMORPH SCREENING AND PUTATIVE POLYMORPHS OF CIPROFLOXACIN

Keywords

Computational, Crystal energy landscape, Crystal structure prediction, Polymorph, Ciprofloxacin

DOI

10.22159/ijpps.2017v9i4.14332

Date

14-02-2017

Additional Links

Manuscript Submission

Journal

International Journal of Pharmacy and Pharmaceutical Sciences
Vol 9, Issue 4, 2017 Page: 1-9

Online ISSN

0975-1491

Statistics

151 Views | 140 Downloads

Authors & Affiliations

Pawanpreet Singh
University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh 160014, India
India

Renu Chadha
University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh 160014, India
India


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