Phenolic compounds (PCs) could be applied to reduce reactive oxygen species (ROS) levels, and are used to prevent and treat diseases related to oxidative stress. QSAR study was applied to elucidate the relationship between the molecular descriptors and physicochemical properties of polyphenol analogues and their DPPH radical scavenging capability, to guide the design and discovery of highly-potent antioxidant substances more efficiently. PubMed database was used to collect 99 PCs with antioxidant activity, whereas, 105 negative PCs were found in ChEMBL database; their molecular descriptors were generated with Python's Rdkit package. While the molecular descriptors significantly related to the antioxidant activity of PCs were filtered by t-test. The prediction QSAR model was then established by discriminant analysis, and the obtained model was verified by the back-substitution and Leave-One-Out cross-validation methods along with heat map. It was revealed that the anti-DPPH radical activity of PCs was correlated with the drug-likeness and molecular fingerprints, physicochemical, topological, constitutional and electronic property. The established QSAR model could explicitly predict the antioxidant activity of polyphenols, thus were applicable to evaluate the potential of candidates as antioxidants.

Background With the use of antiretroviral therapy (ART), the life expectancy of people living with HIV (PLWH) is gradually increasing, but subclinical atherosclerotic cardiovascular disease is becoming increasingly common in PLWH. Methods We obtained data from 326 PLWH. Based on the results of carotid ultrasonography, we divided patients into normal and abnormal carotid ultrasound groups and performed the χ2 test and multiple correspondence analysis (MCA) to determine the influencing factors of abnormal carotid ultrasound. Results Among the 326 PLWH, the overall abnormality rate of carotid ultrasound was 31.9% (104/326). MCA showed that carotid ultrasound abnormalities were markedly more common in patients with age (non-youth), BMI ≥24.0 kg/m2, hypertension, diabetes, hyperlipidemia, ART treatment ≥5 years, and CD4+T lymphocyte count <200/μL. Conclusion Carotid ultrasound is more likely to be abnormal when PLWH have higher age, BMI ≥24.0 kg/m2, hypertension, diabetes, hyperlipidemia, a longer course of ART, and a low CD4+ T lymphocyte count.

No abstract