Masand, Vijay H and Al-Hussain, Sami and Alzahrani, Abdullah Y. and El-Sayed, Nahed N. and Yeo, Chien Ing * and Tan, Yee Seng * and Zaki, Magdi E A (2024) Leveraging nitrogen occurrence in approved drugs to identify structural patterns. Expert Opinion on Drug Discovery, 19 (1). ISSN 1746-045X
Full text not available from this repository. (Request a copy)Abstract
Background The process of drug development and discovery is costly and slow. Although an understanding of molecular design principles and biochemical processes has progressed, it is essential to minimize synthesis-testing cycles. An effective approach is to analyze key heteroatoms, including oxygen and nitrogen. Herein, we present an analysis focusing on the utilization of nitrogen atoms in approved drugs. Research design and methods The present work examines the frequency, distribution, prevalence, and diversity of nitrogen atoms in a dataset comprising 2,049 small molecules approved by different regulatory agencies (FDA and others). Various types of nitrogen atoms, such as sp3-, sp2-, sp-hybridized, planar, ring, and non-ring are included in this investigation. Results The results unveil both previously reported and newly discovered patterns of nitrogen atom distribution around the center of mass in the majority of drug molecules. Conclusions This study has highlighted intriguing trends in the role of nitrogen atoms in drug design and development. The majority of drugs contain 1–3 nitrogen atoms within 5Å from the center of mass (COM) of a molecule, with a higher preference for the ring and planar nitrogen atoms. The results offer invaluable guidance for the multiparameter optimization process, thus significantly contributing toward the conversion of lead compounds into potential drug candidates.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | drug design; drug discovery; heteroatoms; molecule distribution; multiparameter optimization; nitrogen atoms; |
| Subjects: | Q Science > QD Chemistry R Medicine > RS Pharmacy and materia medica |
| Divisions: | Others > Non Sunway Academics Sunway University > School of Medical and Life Sciences [formerly School of Healthcare and Medical Sciences until 2020] |
| Depositing User: | Ms Yong Yee Chan |
| Related URLs: | |
| Date Deposited: | 03 May 2024 01:15 |
| Last Modified: | 03 May 2024 01:15 |
| URI: | http://eprints.sunway.edu.my/id/eprint/2561 |
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