Results 151 to 160 of about 109,425 (326)

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors. [PDF]

PLoS One, 2022
Owoloye AJ, Ligali FC, Enejoh OA, Musa AZ, Aina O, Idowu ET, Oyebola KM.   +6 more
europepmc   +1 more source

DualPG‐DTA: A Large Language Model‐Powered Graph Neural Network Framework for Enhanced Drug‐Target Affinity Prediction and Discovery of Novel CDK9 Inhibitors Exhibiting in Vivo Anti‐Leukemia Activity

Advanced Science, EarlyView.
This study introduces DualPG‐DTA, a framework integrating two pre‐trained models to generate molecular and protein representations. It constructs dual graphs processed by specialized neural networks with dynamic attention for feature fusion, achieving superior benchmark performance.
Yihao Chen, Jindi Huang, Cong Liu, Shipeng Zhang, Xinze Li, Zhang Zhang, Tie‐Gen Chen, Ling Wang   +7 more
wiley   +1 more source

New Organotin (IV) Compounds Derived from Dehydroacetic Acid and Thiosemicarbazides: Synthesis, Rational Design, Cytotoxic Evaluation, and Molecular Docking Simulation. [PDF]

Bioinorg Chem Appl, 2023
Gómez E, Galván-Hidalgo JM, Pérez-Cuéllar G, Huerta-Landa KA, González-Hernández A, Gómez-García O, Andrade-Pavón D, Ramírez-Apan T, Rodríguez Hernández KD, Hernández S, Cano-Sánchez P, Gómez-Velasco H.   +11 more
europepmc   +1 more source

Transient Antiskyrmion‐Mediated Topological Transitions in Isotropic Magnets

Advanced Science, EarlyView.
A transient antiskyrmion‐mediated pathway that drives repeated stripe‐to‐skyrmion transitions is revealed, producing a net increase in topological charge in isotropic Dzyaloshinskii–Moriya interaction films. Experiments and simulations identify the antiskyrmion as a metastable excitation, enabling stochastic bitstream generation for probabilistic ...
Bingqian Dai, Tianyi Wang, Albert Lee, Shijie Xu, Zhongjian Bian, Xinyue Zhu, Puyang Huang, Aadi Chaturvedi, Yaochen Li, Yang Cheng, Qingyuan Shu, Haoran He, Hanshen Huang, Lixuan Tai, Kin Wong, Jinbo Yang, Anjan Soumyanarayanan, Zhaochu Luo, Kang L. Wang   +18 more
wiley   +1 more source

Decoding the therapeutic mechanism of Conocarpus lancifolius in hepatocellular carcinoma: network pharmacology, molecular docking, and LC-MS QTOF insights

Frontiers in Pharmacology
Hepatocellular carcinoma is a multifaceted and lethal malignancy, ranking third in cancer-related mortality and sixth in worldwide incidence. This study aimed to utilize LCMS-QTOF analysis to identify the phytoconstituents of C.
Poojaben M. Prajapati, Saumya K. Patel, Rakesh M. Rawal, Komal G. Lakhani, Komal G. Lakhani, Rasmieh Hamid, Bharat B. Maitreya   +6 more
doaj   +1 more source

A Quantum Framework for Protein Binding‐Site Structure Prediction on Utility‐Level Quantum Processors

Advanced Science, EarlyView.
This study presents a hybrid quantum‐classical framework for accurate prediction of protein structures on utility‐level quantum processors. We evaluate the practical application of the Variational Quantum Eigen‐solver (VQE) in protein structure prediction and demonstrate its superiority over state‐of‐the‐art deep learning methods in molecular docking ...
Yuqi Zhang, Yuxin Yang, William Martin, Kingsten Lin, Zixu Wang, Cheng‐Chang Lu, Weiwen Jiang, Ruth Nussinov, Joseph Loscalzo, Qiang Guan, Feixiong Cheng   +10 more
wiley   +1 more source

Metal Chelates of Sulfafurazole Azo Dye Derivative: Synthesis, Structure Affirmation, Antimicrobial, Antitumor, DNA Binding, and Molecular Docking Simulation. [PDF]

Bioinorg Chem Appl, 2023
El-Ghamry HA, Al-Ziyadi RO, Alkhatib FM, Takroni KM, Khedr AM.   +4 more
europepmc   +1 more source

Interaction of β-Lactoglobulin with Resveratrol : Molecular Docking and Molecular Dynamics Simulation Studies

Chemical and Biochemical Engineering Quarterly, 2013
In this work, the interaction of trans-resveratrol, as a natural polyphenolic compound, and Bovine β-lactoglobulin (BLG), was studied using molecular docking and molecular dynamics simulation methods. The molecular dynamics study makes an importantcontribution to understanding the effect of the binding of resveratrol on conformational changes of BLG ...
Sahihi, Mehdi, Yousef, Ghayeb, Bordbar, Abdol-Khalegh   +2 more
openaire   +2 more sources

HSP70 Interactome‐Mediated Proteolysis Targeting Chimera (HSP70‐PROTAC) for Ferroptosis‐Driven Cancer Treatment

Advanced Science, EarlyView.
This study reports a novel targeted protein degradation strategy termed “HSP70‐PROTAC” that recruits Hsc70 complex to a target protein for inducing degradation. Among them, GDAz‐3 exhibits effective GPX4 degradation activity via UPS/CMA processes, triggering ferroptosis‐driven anticancer activity in vitro and in vivo.
Jinyun Dong, Yulong Li, Hui Liang, Zumei Wu, Shiqun Wang, Yichao Wang, Jieyu Xu, Yanning Lan, Maohua Cai, Guangzhao Pan, Haiyan Yang, Kai Miao, Zhe‐Sheng Chen, Fangfang Tao, Xuelei Ma, Jiang‐Jiang Qin   +15 more
wiley   +1 more source

Homology modeling and molecular docking simulation of martentoxin as a specific inhibitor of the BK channel. [PDF]

Ann Transl Med, 2022
Yang C, Yang Z, Tong K, Wang J, Yang W, Yu R, Jiang F, Ji Y.   +7 more
europepmc   +1 more source