Results 171 to 180 of about 452,634 (352)

Molecular dynamics simulations and docking of non-nucleoside reverse transcriptase inhibitors (NNRTIs): a possible approach to personalized HIV treatment [PDF]

, 2012
Florian D. Roessler, Oliver Korb, Andreas Bender, Werner Maentele, Peter J. Bond   +4 more
openalex   +1 more source

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

Dual‐Locking the SARS‐CoV‐2 Spike Trimer: An Amphipathic Molecular “Bolt” Stabilizes Conserved Druggable Interfaces for Coronavirus Inhibition

Advanced Science, EarlyView.
A new amphipathic molecule, S416 is discovered, that locks the SARS‐CoV‐2 spike protein in its closed state, blocking viral entry. S416 acts as a molecular bolt, binding six sites: three between adjacent RBDs and three connecting NTDs to RBDs. This dual‐locking mechanism stiffens the spike structure and reduces its flexibility.
Shiliang Li, Fang Ye, Yucheng Zheng, Jie Wang, Haoran Peng, Lili Zhu, Lili Chen, Tao Yu, Huan Ge, Jiaqi He, Binghao Zhang, Jiayun Wu, Zhiyi Zhang, Liangliang Jiang, Geng Chen, Ping Zhao, Ke Lan, Zhenjiang Zhao, Xuhong Qian, Ke Xu, Yang Du, Honglin Li   +21 more
wiley   +1 more source

Quantum Approximate Optimization Algorithms for Molecular Docking [PDF]

arXiv
Molecular docking is a critical process for drug discovery and challenging due to the complexity and size of biomolecular systems, where the optimal binding configuration of a drug to a target protein is determined. Hybrid classical-quantum computing techniques offer a novel approach to address these challenges.
arxiv  

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

Enhancing the Protein Stability of an Anticancer VHH‐Fc Heavy Chain Antibody through Computational Modeling and Variant Design

Advanced Science, EarlyView.
In this study, a computational pipeline is developed to systematically evaluate the conformational stability, disulfide bond reduction state, and aggregation and degradation tendencies of an anticancer VHH‐Fc fusion antibody. Based on the mechanistic insights, antibody variants with enhanced stability and increased yield are successfully designed. This
Yuan Fang, Menghua Song, Tianning Pu, Xiaoqing Song, Kailu Xu, Pengcheng Shen, Ting Cao, Yiman Zhao, Simon Hsu, Dongmei Han, Qiang Huang   +10 more
wiley   +1 more source

Molecular Interaction Between PPTI and Shakv1.1 Potassium Channel Explored by Docking and Molecular Dynamics Simulation [PDF]

, 2014
Davood Zaeifi, Mehriar Amininasab
openalex   +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

A Self‐Assembling LYTAC Mediates CTGF Degradation and Remodels Inflammatory Tumor Microenvironment for Triple‐Negative Breast Cancer Therapy

Advanced Science, EarlyView.
A CTGF‐LYTAC nanoplatform is developed to selectively degrade connective tissue growth factor (CTGF) in triple‐negative breast cancer (TNBC), inhibiting TGF‐β signaling and cell interactions in the tumor microenvironment (TME). This strategy effectively suppresses tumor growth and metastasis, outperforming antibody‐based therapy.
Jia‐Yi Lin, Ye Wu, Xiao‐Hui Liang, Min Tang, Xin Sun, Sheng‐Xin Lu, Jin‐Mei Jin, Xin Guo, Bei Wang, Hong‐Zhuan Chen, Wei‐Dong Zhang, Xin Luan   +11 more
wiley   +1 more source

Subtractive proteomics-based vaccine targets annotation and reverse vaccinology approaches to identify multiepitope vaccine against Plesiomonas shigelloides

Heliyon
Plesiomonas shigelloides, an aquatic bacterium belonging to the Enterobacteriaceae family, is a frequent cause of gastroenteritis with diarrhea and gastrointestinal severe disease.
Danish Rasool, Sohail Ahmad Jan, Sumra Umer Khan, Nazia Nahid, Usman Ali Ashfaq, Ahitsham Umar, Muhammad Qasim, Fatima Noor, Abdur Rehman, Kiran Shahzadi, Abdulrahman Alshammari, Metab Alharbi, Muhammad Atif Nisar   +12 more
doaj