Docking- and pharmacophore-based virtual screening for the identification of novel Mycobacterium tuberculosis protein tyrosine phosphatase B (MptpB) inhibitor with a thiobarbiturate scaffold - Zhang, Dongfeng; Lin, Yun; Chen, Xi; Zhao, Wenting; Chen, Dongni; Gao, Meng; Wang, Qinglin; Wang, Bin; Huang, Haihong; Lu, Yongjun; Lu, Yu (Bioorganic chemistry, 2019)
Keywords: Animals; Antitubercular Agents - chemical synthesis; Antitubercular Agents - metabolism; Antitubercular Agents - pharmacology; Bacterial Proteins - antagonists & inhibitors; Bacterial Proteins - chemistry; Bacterial Proteins - metabolism; Biochemistry & Molecular Biology; Catalytic Domain; Cell Line; Chemistry; Chemistry, Organic; Docking; Drug Evaluation, Preclinical; Enzyme Inhibitors - chemical synthesis; Enzyme Inhibitors - metabolism; Enzyme Inhibitors - pharmacology; Humans; Life Sciences & Biomedicine; Mice; Microsomes, Liver - metabolism; Molecular Docking Simulation; Molecular Structure; MptpB inhibitor; Mycobacterium tuberculosis - drug effects; Mycobacterium tuberculosis - enzymology; Pharmacophore; Physical Sciences; Protein Binding; Protein Tyrosine Phosphatases - antagonists & inhibitors; Protein Tyrosine Phosphatases - chemistry; Protein Tyrosine Phosphatases - metabolism; Science & Technology; Structure-Activity Relationship; Thiobarbiturate scaffold; Thiobarbiturates - chemical synthesis; Thiobarbiturates - metabolism; Thiobarbiturates - pharmacology; Tuberculosis; Virtual screening; Virtual screening; Docking; Thiobarbiturate scaffold; Tuberculosis; MptpB inhibitor; Pharmacophore; POTENT; DRUG DISCOVERY; STRATEGIES