Theoretical and Spectroscopic Characterization of API-Related Azoles in Solution and in Solid State

Abstract

: Azoles are a family of five-membered azacyclic compounds with relevant biological and pharmacological activity. Different subclasses of azoles are defined depending on the atomic arrangement and the number of nitrogen atoms present in the ring: pyrazoles, indazoles, imidazoles, benzimidazoles, triazoles, benzotriazoles, tetrazoles and pentazoles. The complete characterization of their structure and the knowledge about their crystal packing and physical and chemical properties are of vital importance to advance in the design of new azole-containing drugs. In this review, we report the latest recent contributions to azole chemistry, in particular, those in which theoretical studies have been performed.

Introductory Chapter: Azoles, Their Importance, and Applications

“…Various oxygen-containing azoles, as exemplified by oxadiazoles, oxazoles, and isoxazoles, have been also thoroughly studied for their diversified biological activities. Widely used as potent antifungal agents (fungicides) due to their valuable properties like broad spectrum of action, chemical stability, and oral bioavailability [39][40][41][42], various azole derivatives have also demonstrated many other promising biological properties including antidiabetic, immunosuppressant, antiinflammatory, antiviral, antitubercular, and anticancer activities [8,12,[42][43][44][45][46].…”

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versatile and useful compounds with potential applications in various areas such as materials, energetics, catalysis, etc. The intensive research work in the area of azoles, covering synthesis, characterization, and computational studies of their various novel derivatives is continuously ongoing [44,[47][48][49][50][51][52]. Thus, the area of azoles and their derivatives, their physico-chemical properties, and applications is of continuous high interest, and therefore this book will be a valuable addition to the knowledge which has been accumulated so far in this field.

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