Regio- and Stereoselective Electro-Mediated Carboalkoxylation of 1,3-Dienes.

1,3-Dienes are versatile raw materials for building molecular complexity. We report herein mild conditions for the regio- and stereoselective [only the () isomer obtained] 1,4-carboalkoxylation of 1,3-dienes. This electrochemical multicomponent reaction provides an eco-efficient and straightforward access to a diverse range of ()-polyfunctionalized allyl ether products, without requiring any metal catalyst.

Physiologically based pharmacokinetic modeling of drug-drug interactions between ritonavir-boosted atazanavir and rifampicin in pregnancy.

Ritonavir-boosted atazanavir (ATV/r) and rifampicin are mainstays of second-line antiretroviral and multiple anti-TB regimens, respectively. Rifampicin induces CYP3A4, a major enzyme involved in atazanavir metabolism, causing a drug-drug interaction (DDI) which might be exaggerated in pregnancy. Having demonstrated that increasing the dose of ATV/r from once daily (OD) to twice daily (BD) in non-pregnant adults can safely overcome this DDI, we developed a pregnancy physiologically based pharmacokinetic (PBPK) model to explore the impact of pregnancy.

DeepARV: ensemble deep learning to predict drug-drug interaction of clinical relevance with antiretroviral therapy.

Drug-drug interaction (DDI) may result in clinical toxicity or treatment failure of antiretroviral therapy (ARV) or comedications. Despite the high number of possible drug combinations, only a limited number of clinical DDI studies are conducted. Computational prediction of DDIs could provide key evidence for the rational management of complex therapies.