How generative AI and physics can help design new antibiotics

By 2050, scientists estimate that antibiotic-resistant infections will be associated with more than 8 million deaths around ...
ScienceCodons

PDB File Converter

Our PDB File Converter is a powerful web-based utility that reformats 3D molecular structures for broad compatibility across computational chemistry and structural biology applications. This tool ...
Frontiers

Dehydroleucodine exerts an antiproliferative effect on human Burkitt’s lymphoma Daudi cells via SLC7A11-mediated ferroptosis

Burkitt’s lymphoma (BL) is a rare, highly aggressive B-cell non-Hodgkin’s lymphoma known for rapid proliferation. While most patients respond well to intensive chemotherapy, those who are older, have ...
Frontiers

Blind docking methods have been inappropriately used in most network pharmacology analysis

Network pharmacology methods have bridged the gap between traditional Chinese medicine (TCM) theory and contemporary pharmacological research and have been widely used in the study of multi-component, ...
Europe PMC

The traditional Chinese medicine formula Zhihan Anshen Tang (ZHAST) against obstructive sleep apnea hypopnea syndrome: network pharmacology and molecular docking approach.

The current treaments for Obstructive Sleep Apnea Hypopnea (OSAHS) are Continuous Positive Airway Pressure (CPAP) and lifestyle modifications, which is not suitable for all patients. Traditional ...
Scientific Research Publishing

Ounthaisong, U. and Tangyuenyongwatana, P. (2017) Cross-Docking Study of Flavonoids against Tyrosinase Enzymes Using PyRx 0.8 Virtual Screening Tool.

ABSTRACT: In the purpose to design novel antituberculosis (anti-TB) drugs agents against Mycobacterium tuberculosis (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated ...
C&EN

Novel 5-Substituted Oxindole Derivatives as Bruton’s Tyrosine Kinase Inhibitors: Design, Synthesis, Docking, Molecular Dynamics Simulation, and Biological Evaluation

GITAM School of Pharmacy, GITAM Deemed to Be University, Hyderabad, Telangana 502329, India Department of Chemistry, GITAM School of Science, GITAM Deemed to Be University, Hyderabad, Telangana 502329 ...
Scientific Research Publishing

DFT-Based Chemical Reactivity Descriptors, Pharmacokinetics and Molecular Docking Studies of Thymidine Derivatives ()

1 Laboratory of Carbohydrate and Nucleoside Chemistry (LCNC), Department of Chemistry, Faculty of Science, University of Chittagong, Bangladesh. 2 Graduate School of NanoBio Sciences, Yokohama City ...