Additional file 1: Figure S1. of Drug repurposing to target Ebola virus replication and virulence using structural systems pharmacology

The correlations of docking scores between Surflex and Vina, between PLANTS and Vina, and between PLANTS and Surflex, respectively. Figure S2. The 200ns MD trajectory of VP24. Figure S3. The binding mode of the top 20 ranked drugs against VP24. (a) Montelukast, (b) Indinavir, (c) Iloprost, (d) hSalmeterol Xinafoate, (e) Travoprost, (f) Latanoprost, (g) Remikiren, (h) Vitamin K1, (i) Mitoxantrone, (j) Labetalol hydrochloride, (k) Tafluprost, (l) Misoprostol, (m) Carboprost, (n) Fosinopril, (o) Benzylpenicilloyl Polylysine, (p) Bimatoprost, (q) Nebivolol, (r) Valrubicin, (s) Tamsulosin, (t) Mycophenolate Mofetil. Figure S4. The 3D binding mode of the top 20 ranked drugs on the target of VP24. (a) Montelukast, (b) Indinavir, (c) Iloprost, (d) hSalmeterol Xinafoate, (e) Travoprost, (f) Latanoprost, (g) Remikiren, (h) Vitamin K1, (i) Mitoxantrone, (j) Labetalol hydrochloride, (k) Tafluprost, (l) Misoprostol, (m) Carboprost, (n) Fosinopril, (o) Benzylpenicilloyl Polylysine, (p) Bimatoprost, (q) Nebivolol, (r) Valrubicin, (s) Tamsulosin, (t) Mycophenolate Mofetil. Figure S5. Structural quality assessment of the homology model of O’-2-MTase. (a) Verify3D score. The sphere in red color showed the residues of composing binding site. (b) Ramachandran Plot using PROCHECK. Figure S6. The predicted binding mode of drugs that are listed in Table 3 in 2’-O-MTase. The drugs in the panels are: (a) SAM, (b) aza-S-adenosyl-L-methionine, (c) Sinefungin, (d) A9145C, (e) Maraviroc, (f) Abacavir, (g) Telbivudine, and (h) Cidofovir. (DOCX 3178 kb)