A single intravenous dose of esketamine given during cesarean delivery, followed by 48 hours of patient-controlled analgesia containing esketamine, reduced early postpartum depression symptoms. On day 7 after delivery, 23% of women who received esketamine screened positive for postpartum depression (score of 10 or higher on the Edinburgh Postnatal Depression Scale) compared with 35% in the placebo group. The difference in depression scores between groups was small but statistically significant. However, by days 14, 28, and 42, there were no differences between groups in depression screening rates or score changes. Pain scores were similar between groups except for a small advantage with esketamine during movement at 72 hours. The antidepressive effect may not apply to women with low baseline depression scores.
OpenMMDL is a new open-source toolkit that extends the molecular dynamics software OpenMM with modules for building, simulating, and analyzing protein-ligand complexes. It comprises three components: a graphical setup interface, a simulation module with trajectory postprocessing, and an analysis module that tracks ligand binding modes and clusters water molecules with minimal displacement. The toolkit was applied to seven diverse biological systems: kinases (ALK2 with LDN-193189 and LDN-212854), ion channels (Cav1.1 with nifedipine and amlodipine), G-protein coupled receptors (5-HT2B with LSD), cytochrome P450 oxygenases (CYP19A1 with letrozole), an RNA riboswitch (FMN-riboswitch with flavin mononucleotide), toll-like receptor 8 (TLR8 with ligand C08), and the opioid receptor (MOR with PZM21). OpenMMDL is publicly available on GitHub.