A prediction model for electrical strength of gaseous medium based on molecular reactivity descriptors and machine learning method.

Context: Ionization and adsorption in gas discharge are similar to electrophilic and nucleophilic reactions. The molecular descriptors characterizing reactions such as electrostatic potential descriptors are useful in predicting the electrical strength of environmentally friendly gases. In this study, descriptors of 73 molecules are employed for correlation analysis with electrical strength.

From Natural Product Derivative to Hexagonal Prism Supermolecule: Potent Biofilm Disintegration, Enhanced Foliar Affinity, and Effective Management of Tomato Bacterial Canker.

Clavibacter michiganensis (Cmm), designated as an A2 quarantine pest by the European and Mediterranean Plant Protection Organization (EPPO), incites bacterial canker of tomato, which presently eludes rapid and effective control methodologies. Dense biofilms formed by Cmm shield internal bacteria from host immune defenses and obstruct the ingress of agrochemicals. Even when agrochemicals disintegrate biofilms, splashing and bouncing during application disperse active ingredients away from target sites.

Discovery of novel dual tubulin and MMPs inhibitors for the treatment of lung cancer and overcoming drug resistance.

Nowadays, hybrid molecule with dual targets activity or effect is regarded as an effective strategy for combating the drug resistance development in cancer therapy. Herein, novel of bifunctional conjugates targeting tubulin and MMPs inhibitors were synthesized. Among them, 15j exhibited robust anticancer activity in vitro and in vivo, with IC values of 0.

Integrated approach with UHPLC-Q-Exactive-tandem mass spectrometry, network analysis, and molecular docking to determine potential active compounds and mechanisms of Rhizoma Musae decoction in osteoarthritis treatment.

Objective: This study aimed to identify the potential active compounds in Rhizoma Musae decoction and understand their mechanisms of action in osteoarthritis treatment.

Methods: UHPLC-Q-Exactive-MS/MS technology was used for an in-depth analysis of the chemical compounds present in Rhizoma Musae decoction. A network analysis approach was used to construct a comprehensive network of compounds, targets, and pathways, which provided insights into the molecular mechanisms of Rhizoma Musae decoction in osteoarthritis treatment.

Intraocular lens calculation formula selection for short eyes: based on axial length and anterior chamber depth.

Purpose: To evaluate the predictive accuracy of 11 intraocular lens (IOL) calculation formulas in eyes with an axial length (AL) less than 22.00 mm.

Methods: New-generation formulas (Barrett Universal II [BUII], Emmetropia Verifying Optical [EVO] 2.