Hybrid virtual screening identifies dipyrazole carboxamide derivatives as novel direct InhA inhibitors with antitubercular activity - Punkvang, Auradee; Pakamwong, Bongkochawan; Phusi, Naruedon; Thongdee, Paptawan; Chayajarus, Kampanart; Sangswan, Jidapa; Pangjit, Kanjana; Suttisintong, Khomson; Leanpolchareanchai, Jiraporn; Hongmanee, Poonpilas; Santanirand, Pitak; Spencer, James; et al. (Biochimica et biophysica acta. General subjects, 2025)
Keywords: Antitubercular Agents - chemistry; Antitubercular Agents - pharmacology; Bacterial Proteins - antagonists & inhibitors; Bacterial Proteins - chemistry; Bacterial Proteins - metabolism; Drug Evaluation, Preclinical; Humans; InhA inhibitor; M. tuberculosis; Microbial Sensitivity Tests; Molecular Docking Simulation; Molecular Dynamics Simulation; Mycobacterium tuberculosis - drug effects; Mycobacterium tuberculosis - enzymology; Oxidoreductases - antagonists & inhibitors; Oxidoreductases - chemistry; Oxidoreductases - metabolism; Pyrazoles - chemistry; Pyrazoles - pharmacology; Structure-Activity Relationship; Tuberculosis; Virtual screening; mM; INH; DTT; ns; SAR; kDa; MTT; GPU; PDB; COVID-19; μM; NADH; Ni–NTA; IC50; MD; InhA inhibitor; E. coli; ADME; Virtual screening; RMSD; Molecular dynamics simulation; SDS–PAGE; EDTA; μg/mL; M. tuberculosis; TB; MABA; MWCO; Tuberculosis; PMSF; DD-CoA; DNA; LB; RESP; XP; IPTG; HPC; PAINS; GAFF; InhA; nm