Applying molecular docking to pesticides.

Pesticide creation is related to the development of sustainable agricultural and ecological safety, and molecular docking technology can effectively help in pesticide innovation. This paper introduces the basic theory behind molecular docking, pesticide databases, and docking software. It also summarizes the application of molecular docking in the pesticide field, including the virtual screening of lead compounds, detection of pesticides and their metabolites in the environment, reverse screening of pesticide targets, and the study of resistance mechanisms. Finally, problems with the use of molecular docking technology in pesticide creation are discussed, and prospects for the future use of molecular docking technology in new pesticide development are discussed. © 2023 Society of Chemical Industry.

Study of modeling and optimization for predicting the acute toxicity of carbamate pesticides using the binding information with carrier protein.

To predict drug acute toxicity using the binding information with human serum albumin, our research group established a new method (Carrier protein binding information-toxicity relationship, CPBITR). Unfortunately, the previous model had too few data sets which may affect the accuracy and credibility of the model. In this paper, therefore, we measured the binding modes of three carbamate pesticides, Bendiocarb, Butocarboxim and Dioxacarb with human serum albumin (HSA) to supplement the previously modeled training set. Multispectral methods and molecular docking were used to study their binding modes. We built and optimized the previous models with the combined information of three different toxicity pesticides and HSA in order to find better prediction method. The results showed that Back-propagation Artificial Neural Network model has the best fitting effect among these models. In conclusion, the proposed model effectively improves the accuracy and credibility of the existing model. It results in significant predict drug acute toxicity using the binding information with carrier protein and contribute to drug development and research.

Using brain functional magnetic resonance imaging to evaluate the effectiveness of acupuncture combined with mirror therapy on upper limb function in patients with cerebral ischemic stroke: a study protocol for a randomized, controlled trial.

BACKGROUND: Upper limb and hand motor dysfunction is one of the challenges in rehabilitation after cerebral ischemic stroke (CIS), and the clinical efficacy of rehabilitation needs to be improved. This study aims to combine Jin's three-needle acupuncture (JTN) therapy with mirror therapy (MT) for hemiplegia after CIS, objectively evaluate the clinical effects and safety of JTN to treat upper limb dysfunction, and use functional magnetic resonance imaging (fMRI) of the brain to investigate the central mechanisms of the effects, which would provide a powerful evidence-based medical basis for further supporting the application of JTN combined with MT. METHODS/DESIGN: This trial will be a single-blind, randomized controlled study. Patients who meet the study criteria will be recruited and randomly assigned to either the combined treatment group (JTN+MT) or the JTN group. Both interventions will be conducted for 6 days per week and last for 4 weeks. The primary outcome will be the effective rate based on the Fugl-Meyer Assessment for Upper Extremity (FMA-UE). Other outcome measures will include scores on the motor assessment scale (MAS), action research arm test (ARAT), activities of daily living (ADL) scale, and fMRI analyses. For safety evaluation, adverse events will be observed and recorded. DISCUSSION: This study may help to identify the efficacy and safety of acupuncture combined with MT for upper limb dysfunction after CIS and explore the central mechanisms with brain fMRI. TRIAL REGISTRATION: Chinese Clinical Trial Registry ChiCTR-IOR-17012174 . Registered on 5 April 2017.