Results 131 to 140 of about 410,977 (285)

Hepatitis E Virus ORF1 Polyprotein Harbors a Pocket‐Like Cavity That Is Vital for Virus Replication and Represents a Novel Antiviral Target

Advanced Science, EarlyView.
Within the hepatitis E virus (HEV) ORF1 polyprotein, the X domain interacts with viral RNA‐dependent RNA polymerase (RdRp), forming a functional “pocket‐like” cavity (PC) that is crucial for viral replication. Structure‐based screening, surface plasmon resonance (SPR) assays, and HEV model validation collectively identify saikosaponin D and ...
Xiaohui Ding, Dou Zeng, Dan Liu, Yingying Bian, Bin Li, Zheng Li, Qiudi Li, Shiquan Liang, Yunlong Si, Qili Yao, Yibo Ding, Jiahui Zhu, Xiangyang Li, Kuiyang Zheng, Hongbo Guo, Wenshi Wang   +15 more
wiley   +1 more source

Network Pharmacology Integrated Molecular Docking Reveals the Anti-COVID-19 and SARS Mechanism of Fufang Banlangen Keli

, 2021
Li Cheng, Fei Wang, Shun Bo Zhang, Qiu Yun You   +3 more
openalex   +1 more source

Allosteric Modulation of Pathological Ataxin‐3 Aggregation: A Path to Spinocerebellar Ataxia Type‐3 Therapies

Advanced Science, EarlyView.
This study uncovers a new allosteric site in the Josephin domain of ataxin‐3 targeted by the molecular tweezer CLR01, which modulates protein aggregation, improves synaptic function in neuronal cells, and delays motor dysfunction in animal models.
Alexandra Silva, Sara Duarte‐Silva, Pedro M. Martins, Beatriz Rodrigues, Débora Serrenho, Daniela Vilasboas‐Campos, Andreia Teixeira‐Castro, Julio Vieyto‐Nuñez, Joel Mieres‐Perez, Francisco Figueiredo, Martyna Podlasiak, Tatiana Van‐der‐Kellen, Joana Fraga, James Noble, Carter Lantz, Niki Sepanj, Daniela Monteiro‐Fernandes, Sara Guerreiro, Andreia Neves‐Carvalho, Joana Pereira‐Sousa, Frank‐Gerrit Klärner, Thomas Schrader, Joseph A. Loo, Annalisa Pastore, Elsa Sanchez‐Garcia, Gal Bitan, Ana Luísa Carvalho, Patrícia Maciel, Sandra Macedo‐Ribeiro   +28 more
wiley   +1 more source

Exploration of carbonic anhydrase inhibition of bioactive metabolites from Pistacia integerrima by molecular docking and first-principles investigations

, 2021
Ahmad Irfan, Muhammad Imran, Sajjad Hussain Sumrra, Muhammad Naeem Qaisar, Noreen Khalid, Muhammad Asim Raza Basra, Asma Tufail Shah, Mohamed Hussien, Mohammed A. Assiri, Abdullah G. Al‐Sehemi   +9 more
openalex   +1 more source

In Silico Screening for Novel Tyrosine Kinase Inhibitors With Oxindole Scaffold as Anticancer Agents: Design, QSAR Analysis, Molecular Docking and ADMET Studies [PDF]

, 2021
Jalalaldin Zangeneh, Pouria Shirvani, Mahmoud Etebari, lofollah saghaie   +3 more
openalex   +1 more source

Replacing BPA: Structural Substitutes BPAF Binding to the Progesterone Receptor Elevates Breast Cancer Risk

Advanced Science, EarlyView.
This study demonstrates that bisphenol analogues, particularly BPAF, bind to progesterone receptor, promoting breast cancer cell proliferation, migration, and mammary tumor growth, indicating that bisphenol A substitutes may pose equal or greater health risks.
Xiaotong Ji, Peilin Li, Haoyang Wu, Linzhuo Shen, Xiaoyun Wu, Peiyun Jiang, Yating Li, Xiaozheng Zhang, Huifeng Yue   +8 more
wiley   +1 more source

Deciphering the Protein, Modular Connections and Precision Medicine for Heart Failure With Preserved Ejection Fraction and Hypertension Based on TMT Quantitative Proteomics and Molecular Docking

, 2021
Guofeng Zhou, Jiye Chen, Chuanhong Wu, Ping Jiang, Yongcheng Wang, Yongjian Zhang, Yuehua Jiang, Xiao Li   +7 more
openalex   +1 more source

Exploring the Antihyperglycemic Chemical Composition and Mechanisms of Tea Using Molecular Docking [PDF]

, 2020
Yue Sun, Lufei Wang, Lily K. Shaughnessy, Yan Lin, Qingliang Xu, Xueping Shi, Liang Zhang, Rilei Yu, Hang Xiao, Xiaochun Wan, Xian Wu   +10 more
openalex   +1 more source

Polyhalogenated Carbazole Impairs Dopaminergic Neurons through Dysregulation of Liquid–Liquid Phase Separation in Caenorhabditis elegans

Advanced Science, EarlyView.
Polyhalogenated carbazoles (PHCZ), persistent environmental contaminants, preferentially accumulate in neuronal tissues. Studies using Caenorhabditis elegans and human neuronal cell lines reveal that PHCZ induce dopaminergic neurodegeneration by promoting liquid–liquid phase separation of α‐synuclein, reducing condensate fluidity, impairing ...
Yuhang Luo, Hongbo Xu, Pei Peng, Xinhe Lu, Qian Zhou, Ziqing Gao, Cheng Tang, Hongyan Yin, Ying Cai, Gaga Mahai, Zhiqiang Zhu, Zuojun Liu, Hanzeng Li, Shunqing Xu   +13 more
wiley   +1 more source

Synergistic application of molecular docking and machine learning for improved binding pose

National Science Open
Accurate prediction of protein-ligand complex structures is a crucial step in structure-based drug design. Traditional molecular docking methods exhibit limitations in terms of accuracy and sampling space, while relying on machine-learning approaches may
Li Yaqi, Lin Hongrui, Yang He, Yuan Yannan, Zou Rongfeng, Zhou Gengmo, Zheng Linfeng, Zheng Hang   +7 more
doaj   +1 more source