In Silico ADME Profiling of Salubrinal and Its Analogues

This work reports on a complex in silico assessment of the ADME properties Salubrinal (S1) and 54 its structural analogues containing cinnamic acid residue (S2–S40) or quinoline ring (S41–S55). In for (Q)SAR forecast, online servers SwissADME, ADMETlab, admetSAR 2.0, Molinspiration, ALOGPS 2.1, pkCSM, SuperCYPsPred, Vienna LiverTox were used. addition, using AutoDock Vina, molecular docking studies performed with transporter proteins metabolic enzymes, which intended to interact test compounds. ability S1–S55 compounds be absorbed intestine was carried out SAR classification models implemented these servers, as well basis two empirical rules—Lipinski’s Veber’s. Most studied had moderate lipophilicity (MLogP ˂ 4.15) polar surface area less than 140 Å2. They complied Lipinski’s Veber’s rules, are predicted have good intestinal absorption. analysis distribution throughout body, volume at steady-state (Vdss), bind blood plasma cross blood-brain barrier (BBB) taken into account. low medium Vdss BBB. Molecular structures most important drug binding proteins, human serum albumin (HSA), alpha-1-acid glycoprotein (AGP). The showed that substances can effectively proteins. When assessing metabolism, prediction inhibitory substrate activity cytochromes P450 (CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4) out. For analyzed likely potential inhibitors, indicated by data. all compounds, total clearance (CLtot. 5 mL/min/kg) half-life time (T1/2 3 h) predicted.