Results 151 to 160 of about 452,634 (352)

Binding Investigation of Integrin αvβ3 With Its Inhibitors by SPR Technology and Molecular Docking Simulation [PDF]

, 2010
Yaqin Liu, Yuanjiang Pan, Yuhong Xu
openalex   +1 more source

S‐ketamine Alleviates Neuroinflammation and Attenuates Lipopolysaccharide‐Induced Depression Via Targeting SIRT2

Advanced Science, EarlyView.
S‐ketamine binds directly to SIRT2, facilitating its interaction with NF‐κB p65. This interaction reduces the acetylation of NF‐κB p65 and inhibits its activation, thereby exerting anti‐inflammatory and antidepressant effects. Created by BioRender.
Cong Lin, Xiaoxuan Zhou, Mingqi Li, Cong Zhang, Haojiang Zhai, Haohong Li, Hongshuang Wang, Xiaohui Wang   +7 more
wiley   +1 more source

Molecular investigation of antimicrobial peptides against Helicobacter pylori proteins using a peptide-protein docking approach

Heliyon
The impact of H. pylori resistance on patient's treatment failure is a major concern. Therefore, the development of novel or alternative therapies for H. pylori is urgently needed.
Alfizah Hanafiah, Siti Nur Arifah Abd Aziz, Zarith Nameyrra Md Nesran, Xavier Chee Wezen, Mohd Fadzli Ahmad   +4 more
doaj  

Quantum molecular docking with quantum-inspired algorithm [PDF]

arXiv
Molecular docking (MD) is a crucial task in drug design, which predicts the position, orientation, and conformation of the ligand when bound to a target protein. It can be interpreted as a combinatorial optimization problem, where quantum annealing (QA) has shown promising advantage for solving combinatorial optimization.
arxiv  

High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations [PDF]

, 2010
Noriaki Okimoto, Noriyuki Futatsugi, Hideyoshi Fuji, Atsushi Suenaga, Gentaro Morimoto, Ryoko Yanai, Yosuske Ohno, Tetsu Narumi, Makoto Taiji   +8 more
openalex   +1 more source

Identification of Natural Compounds of the Apple as Inhibitors against Cholinesterase for the Treatment of Alzheimer's Disease: An In Silico Molecular Docking Simulation and ADMET Study. [PDF]

Nutrients, 2023
Jamal QMS, Khan MI, Alharbi AH, Ahmad V, Yadav BS.   +4 more
europepmc   +1 more source

Neophytadiene, a Plant Specialized Metabolite, Mediates the Virus‐Vector‐Plant Tripartite Interactions

Advanced Science, EarlyView.
Tomato chlorosis virus (ToCV) infection induces production of neophytadiene, a volatile resulting from chlorophyll degradation that is highly attractive to whiteflies. OBP2, an odorant‐binding protein from insect vector B. tabaci, exhibits a strong binding affinity for neophytadiene.
Xiao‐bin Shi, Hao Yue, Yan Wei, Evan L. Preisser, Pei Wang, Jiao Du, Ji‐xing Xia, Kai‐long Li, Xin Yang, Jian‐bin Chen, Song‐bai Zhang, Zhan‐hong Zhang, Xu‐guo Zhou, De‐yong Zhang, Yong Liu   +14 more
wiley   +1 more source

Exploring glutathione transferase and Cathepsin L-like proteinase for designing of epitopes-based vaccine against Fasciola hepatica by immunoinformatics and biophysics studies

Frontiers in Immunology
Fasciolosis is a zoonotic infection and is considered a developing deserted tropical illness threatening ruminant productivity and causing financial losses.
Hassan H. Alhassan, Muhammad Ikram Ullah, Abdurahman A. Niazy, Sami I. Alzarea, Omar Awad Alsaidan, Abdulaziz Ibrahim Alzarea, Aseel Awad Alsaidan, Abulaziz A. Alhassan, Muharib Alruwaili, Yasir S. Alruwaili, Yasir S. Alruwaili   +10 more
doaj   +1 more source

Benchmarked molecular docking integrated molecular dynamics stability analysis for prediction of SARS-CoV-2 papain-like protease inhibition by olive secoiridoids

Journal of King Saud University: Science, 2023
Objectives: We performed a virtual screening of olive secoiridoids of the OliveNetTM library to predict SARS-CoV-2 PLpro inhibition. Benchmarked molecular docking protocol that evaluated the performance of two docking programs was applied to execute ...
Neelaveni Thangavel, Mohammed Albratty
doaj  

Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular docking [PDF]

arXiv
Docking is a crucial component in drug discovery aimed at predicting the binding conformation and affinity between small molecules and target proteins. ML-based docking has recently emerged as a prominent approach, outpacing traditional methods like DOCK and AutoDock Vina in handling the growing scale and complexity of molecular libraries. However, the
arxiv