Title:Mycobacterial Targets for Thiourea Derivatives: Opportunities for
Virtual Screening in Tuberculosis Drug Discovery
Volume: 31
Issue: 29
关键词:
分子对接，异氧基，细胞壁合成，抗细菌活性，耐药性，硫脲。
摘要: Tuberculosis (TB) remains a primary global health concern, necessitating the discovery
and development of new anti-TB drugs, mainly to combat drug-resistant strains. In
this context, thiourea derivatives have emerged as promising candidates in TB drug discovery
due to their diverse chemical structures and pharmacological properties. This review
aimed to explore this potential, identifying and exploring molecular targets for thiourea derivatives
in Mycobacterium tuberculosis (Mtb) and the potential application of virtual
screening techniques in drug discovery. We have compiled a comprehensive list of possible
molecular targets of thiourea derivatives in Mtb. The enzymes are primarily involved in the
biosynthesis of various cell wall components, including mycolic acids, peptidoglycans, and
arabinans, or targets in the branched-chain amino acid biosynthesis (BCAA) pathway and
detoxification mechanisms. We discuss the potential of these targets as critical constituents
for the design of novel anti-TB drugs. Besides, we highlight the opportunities that virtual
screening methodologies present in identifying potential thiourea derivatives that can interact
with these molecular targets. The presented findings contribute to the ongoing efforts in
TB drug discovery and lay the foundation for further research in designing and developing
more effective treatments against this devastating disease.
