: 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.

中文翻译：

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硫脲衍生物的分枝杆菌靶点：结核病药物发现中虚拟筛选的机会

：结核病 (TB) 仍然是全球主要的健康问题，因此需要发现和开发新的抗结核药物，主要是为了对抗耐药菌株。在这种背景下，硫脲衍生物由于其不同的化学结构和药理学特性而成为结核病药物发现的有前途的候选者。本综述旨在探索这种潜力，识别和探索结核分枝杆菌 (Mtb) 中硫脲衍生物的分子靶点以及虚拟筛选技术在药物发现中的潜在应用。我们编制了结核分枝杆菌中硫脲衍生物可能的分子靶标的综合清单。这些酶主要参与各种细胞壁成分的生物合成，包括分枝菌酸、肽聚糖和阿拉伯聚糖，或者是支链氨基酸生物合成 (BCAA) 途径和解毒机制中的靶标。我们讨论了这些靶点作为新型抗结核药物设计关键成分的潜力。此外，我们还强调了虚拟筛选方法在识别可与这些分子靶标相互作用的潜在硫脲衍生物方面存在的机会。所提出的研究结果有助于结核病药物发现的持续努力，并为进一步研究设计和开发针对这种破坏性疾病的更有效治疗方法奠定基础。