Results 121 to 130 of about 77,593 (305)

Identification of potential dipeptidyl peptidase IV inhibitors from the ConMedNP library by virtual screening, and molecular dynamics methods

Heliyon
In this study, we screened novel dipeptidyl peptidase IV (DPP4) inhibitors from the ConMedNP library consisting of 3507 molecules. Interestingly, molecular docking, ADMET, and the anti-diabetic activity predictions suggest that three molecules, namely ...
Hans Merlin Tsahnang Fofack, Maraf Mbah Bake, Simon Petry, Baruch A. Ateba, Pascal Amoa Onguéné, Haydar Mohammad-Salim, Fidele Ntie-Kang, Luc Meva'a Mbaze, Serhii Vakal, Cyril A Kenfack   +9 more
doaj   +1 more source

Molecular docking with Raccoon2 on clouds: extending desktop applications with cloud computing [PDF]

, 2017
Molecular docking is a computer simulation that predicts the binding affinity between two molecules, a ligand and a receptor. Large-scale docking simulations, using one receptor and many ligands, are known as structure-based virtual screening. Often used
Kiss, T., Temelkovski, D., Terstyanszky, G.   +2 more
core  

Three hydrolases and a transferase: comparative analysis of active-site dynamics via the BioSimGrid database

, 2007
Comparative molecular dynamics (MD) simulations enable us to explore the conformational dynamics of the active sites of distantly related enzymes.
Baaden, Marc, Muan Hong Ngd, Essex, Jonathan, Sansom, MS, Sansom, Mark, Murdock, S, Cox, K, Cox, Katherine, Tai, K, Ng, Muan Hong, Tai, Kaihsu, Jonathan W. Essexc, Steven Johnstonc, Bing Wua, Marc Baadenb, Essex, Jonathan W, Baaden, M, Essex, JW, Essex, Jonathan W., Sansom, Mark S.P., Murdock, Stuart, Wu, Bing, Stuart Murdockc, Johnston, Steven, Fangohr, Hans, Wu, B, Kaihsu Taia, Richard Boardmanc, Ng, MH, Boardman, R, Fangohr, H, Mark S. P. Sansoma, Katherine Coxa, Sansom, Mark S. P., Johnston, S, Hans Fangohrd, Boardman, Richard   +36 more
core   +1 more source

S100A14 in Tumor‐Derived EVs Targets PIAS3 to Reprogram Astrocytes and Induce Immunosuppressive Microenvironment Promoting Brain Metastasis and Germacrone Reversal Effect

Advanced Science, EarlyView.
This study identifies S100A14 in tumor‐derived exosomes as a key driver of brain metastasis. S100A14 targets PIAS3 in astrocytes, activating STAT3 signaling and promoting immunosuppressive MDSCs recruitment via chemokine secretion. Germacrone, a natural compound, binds S100A14 to disrupt this axis, effectively inhibiting brain metastasis with low ...
Qian Feng, Xia Yang, Lin An, Xue‐Yu Wang, Ming‐Rui Wang, Zhuo‐Hong Cai, Cai‐Jun Xie, Li‐Jun Qiao, You‐Bi Shen, Xi‐Min Liang, Rong Zhang, Cai‐Yan Wang, Zhong‐Qiu Liu, Rong‐Rong Zhang   +13 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

Integrative network pharmacology, molecular docking, and dynamic simulation analysis of a polyherbal formulation for potential therapeutic impact on prostate cancer

Heliyon
Background: Prostate cancer (PCa) remains a significant health concern globally, prompting a continual search for novel therapeutic strategies. In this study, we employed a comprehensive approach combining network pharmacology, molecular docking and ...
Ansari Vikhar Danish Ahmad, Syed Ayaz Ali, Qazi Yasar, Nikhil S. Sakle, Mohd Mukhtar Khan   +4 more
doaj   +1 more source

ANKS1B in the Nucleus Accumbens Controls Escalated Cocaine Self‐Administration via Regulating CBP‐FoxO3 Complex

Advanced Science, EarlyView.
ANKS1B in the nucleus accumbens plays a critical role in the transition from controlled to escalated cocaine intake. Mechanistically, ANKS1B interacts with CBP to epigenetically suppress FoxO3 through H3K27 acetylation. The ANKS1B‐CBP‐FoxO3 signaling cascade presents a novel theraputic target for the treatment of cocaine addiction.
Liping Yang, Xiaoxuan Wu, Xuan Chen, Chao Peng, Zihang Li, Shumin Gao, Shiqiu Meng, Jing Dong, Dong Wu, Liying Lv, Ying Han, Yanxue Xue, Lin Lu, Jie Shi, Jianfeng Liu, Yan Sun   +15 more
wiley   +1 more source

A Nanobody‐LNP Platform for Targeting and Relicensing Dendritic Cells for Potent Cancer Immunotherapy

Advanced Science, EarlyView.
Plastin‐2 (PLS2) is identified as a dual‐function receptor on DCs that mediates both nanoparticle uptake and immunomodulation. A nanobody‐LNP platform is engineered to integrate antigen delivery with relicensing DCs. The therapeutic strategy elicits potent anti‐tumor T cell responses and leads to significant inhibition of established tumors in vivo ...
Shugang Qin, Zhiying Huang, Hai Huang, Yupei Zhang, Yuting Chen, Xi He, Zhenyi Niu, Zhongzheng Xiang, Chaoyu Zou, Xiangrong Song   +9 more
wiley   +1 more source

Influence of Benincasa hispida Peel Extracts on Antioxidant and Anti-Aging Activities, including Molecular Docking Simulation. [PDF]

Foods, 2023
Phumat P, Chaichit S, Potprommanee S, Preedalikit W, Sainakham M, Poomanee W, Chaiyana W, Kiattisin K.   +7 more
europepmc   +1 more source

The Trichinella Super‐Pangenome Reveals the Evolution of Encapsulation and Predicted Host–Parasite Protein Interactions

Advanced Science, EarlyView.
ABSTRACT The muscle capsule of Trichinella is a critical structure that impedes immune attacks and drug penetration, yet the molecular mechanisms underlying its formation remain poorly understood. Using a high‐quality super‐pangenome comprising 12 Trichinella species, we compared extensive genomic variations between encapsulating and non‐encapsulating ...
Qingbo Lv, Yi Liu, Ning Xu, Xiao Zhang, Yaming Yang, Chengyao Li, Hanhai Mao, Mingyuan Liu, Xiaolei Liu   +8 more
wiley   +1 more source