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Supplementary material. Discovery of novel and potent InhA inhibitors by an in silico screening and pharmacokinetic prediction

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posted on 29.04.2022, 09:01 authored by Pornpan Pungpo, Chayanin Hanwarinroj, Naruedon Phusi, Pharit Kamsri, Auradee Punkvang, Patchreenart Saparpakorn, Supa Hannongbua, Khomson Suttisintong, Prasat Kittakoop, Jim Spencer, Adrian Mulholland

      

Figure S1. RMSD plots of template molecule (a),   AG-690/13705356 (b), AG-690/14006355 (c), AP-845/40876827 (d),   AE-848/34504008 (e), AP-845/40876825 (f), AP-845/40876828 (g), AP-845/40876832   (h) and AS-871/41615872 (i) complexed with InhA


Table S1. The   antimycobacterial prediction of hit compounds by antiBac-Pred


Table S2. The   antimycobacterial prediction of hit compounds by mycoCSM


Table S3. Hydrogen bonding analysis of candidate compounds 

Funding

BristolBridge EP/M027546/1 CCP-BioSim EP/M022609/1 RGJ Advanced Programme RAP60K0009 Royal Golden Jubilee Ph.D. Program PHD/0132/2559 Thailand Graduate Institute of Science and Technology (TGIST) SCA-CO-2560-4375TH SCA-CO-2563-12135-TH Thailand Research Fund RSA5980057 Ubon Ratchathani University

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