Predictive identification and design of potent inhibitors targeting resistance-inducing candidate genes from whole-genome sequences.

This work utilizes predictive modeling in drug discovery to unravel potential candidate genes from that are implicated in antimicrobial resistance; we subsequently target the gidB, MacB, and KatG genes with some compounds from plants with reported antibacterial potentials. The resistance genes and plasmids were identified from 10 whole-genome sequence datasets of ; forty two plant compounds were selected, and their 3D structures were retrieved and optimized for docking. The 3D crystal structures of KatG, MacB, and gidB were retrieved and prepared for molecular docking, molecular dynamics simulations, and ADMET profiling.

Enteral Nutrition Versus Parenteral Nutrition on Outcomes in Acute Pancreatitis: Insights From the Nationwide Inpatient Sample.

Introduction: Despite considerable research on the comparison of enteral and parenteral nutrition in patients with acute pancreatitis, there is an ongoing debate about the optimal timing of nutrition initiation, invasiveness of interventions, impact on outcomes, and patient tolerance. Given the gap that still exists in the literature, we investigated the relationship between the mode of nutrition and critical outcomes such as mortality rates, inpatient complications, length of hospitalization, and discharge disposition, using comprehensive national-level data. In addition, we investigated the impact of early enteral nutrition on outcomes in acute pancreatitis.