Synthesis, In Silico Prediction and Antitumor Activity of Nitrogen Heterocycle-Based Drug Development
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 25 November 2025 | Viewed by 45
Special Issue Editors
Interests: privileged structures; nitrogen heterocycles; ADMET prediction; cancer biological target; molecular dynamic; computational studies; antitumor activity; in vitro and in vivo studies; SAR of lead compounds; molecular hybridization
Interests: privileged structures; nitrogen heterocycles; ADMET prediction; cancer biological target; molecular dynamic; computational studies; antitumor activity; in vitro and in vivo studies; SAR of Lead compounds; molecular hybridization
Special Issue Information
Dear Colleagues,
Privileged structures are molecular fragments found in lead and they present compounds of interest in medicinal chemistry. They play an important role since they can interact with several molecular targets of clinical importance and serve as a starting point for the design of new candidate drug structures. In this context, heterocycle compounds stand out as privileged structures and serve as scaffolds for the design of new drugs. These structures are present in compounds of natural origin, which serve as a basis for the synthesis of new molecules in amino acids such as proline, tryptophan, and histidine, which are essential for the interaction of drugs at the active site of many pharmacological targets. Additional emphasis is given to nitrogen heterocycles in view of FDA-approved antitumor drugs such as Almonertinib, Tivozanib, Zanubrutinib, and prototype antitumor agents. These structures can form important hydrogen bonds between the nitrogen atom and important points in biological cancer targets, forming more stable complexes. In addition, the presence of heterocycles can improve pharmaceutical and pharmacokinetic characteristics by altering parameters related to ADMET.In this Special Issue, we aim to bring together research from experts in the field that highlights the synthesis and in vitro and/or in vivo antitumor evaluation of new compounds containing fragments of nitrogenous heterocycles, as well as computational pharmacokinetic and/or pharmacodynamic studies that may contribute to the discovery and development of new antitumor agents.
Prof. Dr. Jamerson F. De Oliveira
Dr. Paulo André Teixeira de Moraes Gomes
Guest Editors
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Keywords
- privileged structures
- nitrogen heterocycles
- ADMET prediction
- cancer biological target
- molecular dynamic
- computational studies
- antitumor activity
- in vitro and in vivo studies
- SAR of lead compounds
- molecular hybridization
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