Network pharmacology and in silico pharmacokinetic prediction of Ozanimod in the management of ulcerative colitis: A computational study

(A) Toxicity profile of OZM; (B) overlapped protein for OZM vs auto immune disease and ulcerative colitis; (C) network analysis from STRING database; (D) molecular docking analysis of OZM MOLECULAR DOCKING ANALYSIS OF OZM WITH MAPK1 In determining binding affinities and interactions of OZM with MAPK1 in pyRx virtual screening tool, 8 Avogadro V.1.2.0 and molegro molecular viewer is used for geometry optimization. The total protein was then minimized to a maximum root mean square deviation (RMSD) value of 0.3°A to avoid the steric clashes of added hydrogen atoms. 9 In silico molecular docking is a powerful technique to discover novel ligands for receptors of existing structures and it plays a key role in the structure-based drug design. TABLE 1 Major adverse events reported in two clinical trials 10,11 Adverse events Study 1 Study 2 Clinical trial 1 (NCT01647516) Clinical trial 2 (NCT02435992) Ozanimod (1 mg) Placebo Ozanimod (1 mg) Placebo Serious adverse events 2/67 (2.99%) 4/65 (6.15%) 17/429 (3.96%) 11/216 (5.09%) Nonserious adverse events 8/67 (11.94%) 9/65 (13.85%) 15/429 (3.50%) 13/216 (6.02%) Headache 2/67 (2.99%) 3/65 (4.62%) 1/429 (0.23%) NR Backpain 1/67 (1.49%) 1/65 (1.54%) NR NR Abbreviation: NR, not reported.