A5100391178- Computational Drug Discovery Methods
- Cholinesterase and Neurodegenerative Diseases
- Plant biochemistry and biosynthesis
- Protein Structure and Dynamics
- Synthesis and biological activity
- vaccines and immunoinformatics approaches
- Flavonoids in Medical Research
- Advanced Biosensing Techniques and Applications
- Pharmacological Effects of Natural Compounds
- Microbial Natural Products and Biosynthesis
- Cell Image Analysis Techniques
- Microbial Metabolism and Applications
- Protein purification and stability
- Neurological Disorders and Treatments
- SARS-CoV-2 and COVID-19 Research
- Alzheimer's disease research and treatments
- Bioinformatics and Genomic Networks
- Sirtuins and Resveratrol in Medicine
Chinese Academy of Sciences
2016-2024
University of Chinese Academy of Sciences
2018-2024
Tianjin Institute of Industrial Biotechnology
2024
University of Alberta
2022
Shenyang Pharmaceutical University
2020
Nanjing University of Chinese Medicine
2019
Jiangsu Province Hospital
2019
Kunming Institute of Zoology
2016-2018
Northwest A&F University
2018
Center for Life Sciences
2014
Abstract There is a constant demand to develop new, effective, and affordable anti-cancer drugs. The traditional Chinese medicine (TCM) valuable alternative resource for identifying novel agents. In this study, we aim identify the compounds plants from TCM database by using cheminformatics. We first predicted 5278 database. top 346 were highly potent active in 60 cell lines test. Similarity analysis revealed that 75% of are similar approved Based on compounds, identified 57 activity...
Although cytochrome P450 enzymes are the most versatile biocatalysts in nature, there is insufficient comprehension of molecular mechanism underlying their functional innovation process. Here, by combining ancestral sequence reconstruction, reverse mutation assay, and progressive forward accumulation, we identified 5 founder residues catalytic pocket flavone 6-hydroxylase (F6H) proposed a “3-point fixation” model to elucidate mechanisms P450s nature. According this design principle pocket,...
Target structure-based virtual screening, which employs protein-small molecule docking to identify potential ligands, has been widely used in small-molecule drug discovery. In the present study, we a protein–protein program proteins that bind specific target protein. testing phase, an all-to-all run on large dataset was performed. The three-dimensional rigid SDOCK examine all protein pairs dataset. Both binding affinity and features of energy landscape were considered scoring function order...
Alzheimer' disease (AD) is an ultimately fatal degenerative brain disorder that has increasingly large burden on health and social care systems. There are only five drugs for AD the market, no new effective medicines have been discovered many years. Chinese medicinal plants used to treat diseases thousands of years, screening herbal remedies a way develop drugs.We molecular docking screen 30,438 compounds from Traditional Medicine (TCM) against comprehensive list target proteins. TCM in top...
Target discovery is the most crucial step in a modern drug development. Our objective this study to propose novel paradigm for better discrimination of drug-targets and non-drug-targets with minimum disruptive side-effects under biological pathway context. We introduce metric, namely, "pathway closeness centrality", each gene that jointly considers relationships its neighboring enzymes cross-talks processes, evaluate probability being drug-target. This metric could distinguish...
Scoulerine is a natural compound that known to bind tubulin and has anti-mitotic properties demonstrated in various cancer cells. Its molecular mode of action not been precisely known. In this work, we perform computational prediction experimental validation the scoulerine. Based on existing data Protein Data Bank (PDB) using homology modeling, create human structures corresponding both free dimers microtubule. We then docking optimized structure scoulerine find highest affinity binding...