Heterocyclic Compounds in Drug Discovery: Synthesis, X-Ray Crystal Structures, Applications and Computational Approaches

Dear Colleagues,

Heterocyclic compounds form a prominent class of molecules in organic and medicinal chemistry owing to their structural diversity, wide range of biological activities, and numerous applications in drug discovery. Indeed, heterocyclic scaffolds represent a major source of active pharmaceutical ingredients currently available on the market. Consequently, heterocyclic chemistry occupies a central position in contemporary research, offering access to innovative molecular frameworks with significant therapeutic potential.

The development of efficient and versatile synthetic methodology enabling the rapid construction and functionalization of heterocyclic compounds, together with a comprehensive evaluation of their biological properties and bioactive molecular fate, remains a major priority in modern medicinal chemistry. Given that drug discovery is inherently a multidisciplinary process, this Special Issue aims to bring together original research articles and reviews addressing recent advances in the synthesis and modification of heterocyclic compounds, their extended structural characterization through X-ray crystallography, spectroscopic and spectrometric techniques, as well as their biological evaluation, including structure–activity relationships and therapeutic applications. In addition, this Special Issue welcomes contributions integrating experimental and computational approaches, such as DFT calculations, molecular docking, molecular dynamics simulations, ADMET prediction, and theoretical studies aimed at elucidating reaction mechanisms, intermolecular interactions, and biological modes of action.

Studies combining synthesis, structural analysis by X-ray diffraction, theoretical and in silico investigations to support drug discovery and rational molecular design are particularly encouraged. We look forward to receiving your valuable contributions.

Dr. Mohammed Chalkha
Dr. Mohamed Bakhouch
Guest Editors

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