Tuberculosis remains the cause of mortality throughout the world. Currently, the available anti-tubercular drugs are not effective because of the existence of Multi-Drug resistant tuberculosis (MDR-TB) and Extensively-Drug resistant tuberculosis (XDR-TB). It has, therefore, become necessary to develop novel drugs that inhibit the activity of drug-resistant Mycobacterium tuberculosis. Due to the existence of MDR and XDR-TB, Mtb Ag85C has risen out as a propitious molecular drug target as it has importance in the synthesis of main components of the Mtb cell envelope which are essential for the virulence and survival of Mtb. In a previous paper, we studied a potential drug target by virtual high throughput screening of compounds and in continuation of the study on Mtb Ag85C, we further studied the role of lichen compounds in the inhibition of Ag85C. In the current research work, virtual screening of a lichen compounds library was performed against Ag85C. Further, ADMET analysis was employed to filter out the screened lichen compounds. Bioactivity score and toxicity prediction finalized four lichen compounds i.e. Portentol, Aspicilin, Parietinic acid and Polyporic acid as potential inhibitors of Ag85C. The stability and dynamic behavior of four compounds were analyzed by using Molecular dynamics simulation which indicated that they may be potential inhibitors of Ag85C. Therefore, based on the above results, Portentol, Aspicilin, Parietinic acid and Polyporic acid may be potential drug candidates against Mtb. We suggest that the use of these compounds can minimize the treatment time-period and the various side effects associated with the currently available anti-tubercular drugs.

结核病仍然是全世界的致死原因。当前，由于存在耐多药结核病（MDR-TB）和广泛耐药性结核病（XDR-TB），因此可用的抗结核药无效。因此，有必要开发抑制耐药结核分枝杆菌活性的新药。。由于存在MDR和XDR-TB，Mtb Ag85C已成为一种有利的分子药物靶标，因为它在Mtb细胞包膜主要成分的合成中具有重要意义，而这些主要成分对于Mtb的毒性和存活至关重要。在先前的文章中，我们通过化合物的虚拟高通量筛选研究了潜在的药物靶标，并且在继续研究Mtb Ag85C的过程中，我们进一步研究了地衣化合物在抑制Ag85C中的作用。在当前的研究工作中，针对Ag85C对地衣化合物库进行了虚拟筛选。此外，采用ADMET分析来滤出所筛选的地衣化合物。生物活性评分和毒性预测最终确定了四种可能的地衣化合物，即Portentol，Aspicilin，Parietinic acid和Polyporic acid作为Ag85C的潜在抑制剂。通过分子动力学模拟分析了四种化合物的稳定性和动力学行为，表明它们可能是Ag85C的潜在抑制剂。因此，基于上述结果，Portentol，Aspicilin，Parietinic acid和Polyporic acid可能是抗Mtb的潜在候选药物。我们建议使用这些化合物可以使治疗时间和与目前可用的抗结核药物相关的各种副作用减至最少。