Results 51 to 60 of about 26,236 (204)

AUTODOCK VINA AS A TRAINING MODE OF THE FUTURE TEACHERS OF NATURAL SCIENCES

Інформаційні технології і засоби навчання, 2013
The article deals with the problems of implementation of the computer technology in training of future teachers of chemistry. The author proves the importance of the computer simulation method for the research of chemical processes and phenomena and ...
Liliia V. Reznichenko
doaj  

The Suggestion of a Drug for COVID-19 with Molecular Docking [PDF]

Medical Laboratory Journal, 2023
Background and objectives: This study aimed to study the interaction between the severe acute respiratory syndrome coronavirus 2 (SARS‑CoV‑2) spike protein complex and seven drugs that inhibit the angiotensin-converting enzyme 2.
reihaneh sabbaghzadeh
doaj  

Application and Single‐Cell Regulation Mechanism of Engineered EVs Combined With 4D‐Printed Hydrogel for Infected Burn Repair

Advanced Science, EarlyView.
4D bioprinted hydrogel loaded with FGF2‐modified extracellular vesicles (4D@F‐EVs) targets dermal fibroblasts and elevates local wound FGF2 levels via sustained release of F‐EVs. It activates PI3K‐Akt signaling, restores critical KGF+ fibroblast–KGFR+ keratinocyte crosstalk, enhances robust angiogenesis and collagen deposition to efficiently repair ...
Xiaomin Wang, Xiaoyan Li, Xiao Xu, Kelun Zhang, Fengjiao Yu, Zhen Shang, Nailong Pan, Junlin Lv, Yiwei Xu, Yan Tang, Liang Zhang, Xiaotong Li, Taoyi Wang, Jing Tao, Jiaxu Song, Mengyu Zhang, Xin Ma, Dan Han, Xiaoying Kong, Wenhua Xu   +19 more
wiley   +1 more source

Optimizing protein-ligand docking through machine learning: algorithm selection with AutoDock Vina

Discover Chemistry
Context Understanding protein-ligand interactions is fundamental to drug design, where optimizing docking parameter selection can potentially enhance computational efficiency and resource allocation in virtual screening.
Ala’ Omar Hasan Zayed
doaj   +1 more source

A Decoy‐Receptor‐Armed Biomimetic Nanotherapeutic With Inherent Tropism for Conserved Pathogenic Macrophages for Treating Osteoarthritis and Intervertebral Disc Degeneration

Advanced Science, EarlyView.
A biomimetic doppelgänger nanosystem neutralizes extracellular inflammatory cytokines and silences intracellular pyroptosis, reprogramming pathogenic macrophages to attenuate both joint and spine degeneration. ABSTRACT Osteoarthritis (OA) and intervertebral disc degeneration (IVDD) are debilitating musculoskeletal disorders driven by shared ...
Fudong Li, Bin Zhang, Zhiqiu Zhang, Bing Zheng, Linhui Han, Chen Yan, Jialin Li, Kaiqiang Sun, Tianyi Zhao, Jiangang Shi   +9 more
wiley   +1 more source

Data-driven score tuning for ChooseLD: A structure-based drug design algorithm with empirical scoring and evaluation of ligand–protein docking predictability

Biophysics and Physicobiology
Computerized molecular docking methodologies are pivotal in in-silico screening, a crucial facet of modern drug design. ChooseLD, a docking simulation software, combines structure- and ligand-based drug design methods with empirical scoring.
Akihiro Masuda, Daichi Sadato, Mitsuo Iwadate   +2 more
doaj   +1 more source

Natural Products as Chemopreventive Agents by Potential Inhibition of the Kinase Domain in ErbB Receptors

Molecules, 2017
Small molecules found in natural products provide therapeutic benefits due to their pharmacological or biological activity, which may increase or decrease the expression of human epidermal growth factor receptor (HER), a promising target in the ...
Maria Olivero-Acosta, Wilson Maldonado-Rojas, Jesus Olivero-Verbel   +2 more
doaj   +1 more source

Carrier‐Free Berberine/Nitidine Chloride Self‐Assembled Nanoparticles Induce Ferroptosis to Overcome Bortezomib Resistance in Multiple Myeloma

Advanced Science, EarlyView.
A schematic illustrating the fabrication process and ferroptosis‐mediated therapeutic mechanism of carrier‐free self‐assembled BBR/NC‐SAPs for overcoming bortezomib resistance in multiple myeloma. ABSTRACT Therapeutic relapse driven by bortezomib resistance represents a formidable clinical barrier in the management of multiple myeloma (MM).
Yiwen Lv, Shuang Liu, Hong Wu, Guiluan Li, Ying Rong, Guangchao Li, Yangmin Zhu, Qi Zhong, Ruiming Ou, Huijuan Shen, Zhi Liu, Jing Huang, Zhenwei Wang, Pei Lin, Qing Zhang, Guopan Yu, Zhao Yin   +16 more
wiley   +1 more source

TAB2 Causes Neuronal Damage by Aggravating Microglia‐Mediated Neuroinflammation in Parkinson's Disease

Advanced Science, EarlyView.
In microglia, STAT3 upregulates TAB2, which promotes NF‐κB activation through its NZF domain‐mediated recognition of K63‐linked ubiquitin chains, leading to inflammatory cytokine release and subsequent neuronal injury. Lumacaftor suppresses TAB2 expression and directly binds the TAB2‐NZF domain to interrupt K63 ubiquitin recognition, thereby blocking ...
Yanhao Zhao, Zimeng Huang, Jianing Gao, Aolan Li, Huizhi Wang, Yingchuan Chen, Guanyu Zhu, Xin Zhang, Yin Jiang, Moxuan Zhang, Fangang Meng, Jianguo Zhang, Tingting Du   +12 more
wiley   +1 more source

A Site‐Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design

Advanced Science, EarlyView.
MolDBG is a site‐aware, sequence‐only framework that unifies drug‐target affinity prediction, binding‐site identification, and affinity‐conditioned molecular generation for structured proteins. Guided by multi‐task binding‐site supervision, it aligns interaction‐critical residues before learning drug‐target representations and simultaneously infers ...
Gang Luo, Qianqian Zhang, Chenhao Wang, Zhiheng Yi, Alex Jinpeng Wang, Jing Tang, Min Li   +6 more
wiley   +1 more source