00-Supplementary-material-Final.docx (386.77 kB)
Supplementary material. Discovery of novel and potent InhA inhibitors by an in silico screening and pharmacokinetic prediction
dataset
posted on 2022-04-29, 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
