Tag: molecular docking

A bioinformatics study screened 436 variants of the IHH gene and identified 53 mutations in its receptor-binding domain that may ...

Scientists isolated two phenylpropionamide compounds from hemp seed cake that inhibit the diabetes-linked enzyme PTP1B in vitro, with kinetic, docking, ...

A new computational Perspective argues that flavonoids, exemplified by the soy isoflavone daidzein, are a largely untapped and rationally designable ...

Computational simulations show that the citrus flavonoid hesperidin can be paired with technetium for imaging and rhenium for therapy, with ...

A two-decade bibliometric analysis of nearly 5,000 studies maps how small molecule drug research transformed lung cancer therapy, revealing China's ...

Researchers used QSAR modelling and molecular docking to identify pyridine-based oxazolidinone derivatives that bind the bacterial ribosome more tightly than ...

Chemists in India have synthesized a simple oligophenyl vinyl compound, CNR2, that matches vitamin C as an antioxidant and diclofenac ...

Researchers combined LightGBM, Random Forest, and XGBoost models with docking and molecular dynamics simulations to identify three novel serotonin transporter ...

Newly synthesized benzenesulfonamide derivatives show powerful larvicidal effects against Wohlfahrtia magnifica and selective inhibition of drug-resistant Gram-negative bacteria, with one ...

A newly synthesized tipiracil-inspired bromopyrimidinone shows favorable docking to the SARS-CoV-2 endoribonuclease Nsp15 and protects infected Vero E6 cells, raising ...