Identification of Novel Inhibitors of Type-I Mycobacterium Tuberculosis Fatty Acid Synthase Using Docking-Based Virtual Screening and Molecular Dynamics Simulation

• DOI: 10.3390/app11156977
• Publication Date: 2021-07-29T14:47:46Z
• Authors: Nidhi Singh; Shi-Qing Mao; Wenjin Li
• Keywords: Docking (animal)

Mycobacterial fatty acid synthase type-I (FAS-I) has an important role in the de novo synthesis of acids, which constitute a major component cell wall. The essentiality FAS-I survival and growth mycobacterium makes it attractive drug target. However, targeted inhibitors against have not been reported yet. Recently, structure from Mycobacterium tuberculosis was solved. Therefore, quest to find potential FAS-I, molecular docking-based virtual screening dynamics simulation were done. Subsequently, dynamic simulations based on binding free energy calculations done gain insight into predicted mode putative hits. detailed analysis resulted selection four inhibitors. For compounds BTB14738, RH00608, SPB02705, CD01000, calculated as −72.27 ± 12.63, −68.06 11.80, −63.57 12.22, −51.28 13.74 KJ/mol, respectively. These are proposed be promising pioneer