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Although current medicinal chemistry landscapes seem to have changed thanks to the great advent of modern biological drugs, small molecules remain of crucial prominance in the identification of new drugs. Indeed, small molecules exert therapeutically favorable advantages, such as oral administration, tailored distribution, cell membrane crossing, accessible synthesis, and standardization. As a result, heterocycle-based small-molecule drugs represent the majority fraction of drugs currently marketed or in development. On the other side, the pharmacokinetic and pharmacodynamic properties, such as potency, selectivity, lipophilicity, polarity and water solubility can be modulated through the strategic inclusion of heterocycles in the molecule. Furthermore, heterocycles provide a fertile ground for the optimization of drug candidates due to their adaptable ability to hydrogen bond with target proteins, and the high prevalence of rings containing oxygen, sulfur, and nitrogen derives from their widespread presence in a wide range of natural products, whose structural motifs have always been emulated by the efforts of medicinal chemistry.
Taking all these aspects into account, this Special Issue has collected new studies and new perspectives on the topic, further emphasizing the challenges that are still open and possible in the field of medicinal chemistry.
Synthesis, Absolute Configuration, Biological Profile and Antiproliferative Activity of New 3,5-Disubstituted Hydantoins
In Silico Exploration of Novel EGFR Kinase Mutant-Selective Inhibitors Using a Hybrid Computational Approach
Discovery of 1H-benzo[d]imidazole-(halogenated) Benzylidenebenzohydrazide Hybrids as Potential Multi-Kinase Inhibitors
Study of the Lipophilicity and ADMET Parameters of New Anticancer Diquinothiazines with Pharmacophore Substituents
Unveiling the Multifaceted Capabilities of Endophytic Aspergillus flavus Isolated from Annona squamosa Fruit Peels against Staphylococcus Isolates and HCoV 229E—In Vitro and In Silico Investigations
Anticancer Evaluation of Novel Benzofuran–Indole Hybrids as Epidermal Growth Factor Receptor Inhibitors against Non-Small-Cell Lung Cancer Cells
Recent Advances in Pyrimidine-Based Drugs
Discovery of Potent Indolyl-Hydrazones as Kinase Inhibitors for Breast Cancer: Synthesis, X-ray Single-Crystal Analysis, and In Vitro and In Vivo Anti-Cancer Activity Evaluation
Novel Coumarin Derivatives as Potential Urease Inhibitors for Kidney Stone Prevention and Antiulcer Therapy: From Synthesis to In Vivo Evaluation
Synthesis and Biological Studies of Benzo[b]furan Derivatives: A Review from 2011 to 2022
Synthesis, DFT Study, and In Vitro Evaluation of Antioxidant Properties and Cytotoxic and Cytoprotective Effects of New Hydrazones on SH-SY5Y Neuroblastoma Cell Lines
New Imadazopyrazines with CDK9 Inhibitory Activity as Anticancer and Antiviral: Synthesis, In Silico, and In Vitro Evaluation Approaches