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Protein interactions

An application of node and edge nonlinear hypergraph centrality to a protein complex hypernetwork

Sarah Lawson, Diane Donovan, James Lefevre

Cu(II)-tyrosinase enzyme catalyst mediated synthesis of mosquito larvicidal active pyrazolidine-3,5-dione derivatives with molecular docking studies and their ichthyotoxicity analysis

Velmurugan Loganathan, SurendraKumar Radhakrishnan, [ ... ], Akbar Idhayadhulla

Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo[3,2-a]pyridine-6,8-dicarbonitrile derivatives as potential anti-diabetic agents

Fatemeh Aghahosseini, Mohammad Bayat, [ ... ], Fatemeh Safari

Multivalency drives interactions of alpha-synuclein fibrils with tau

Jennifer Ramirez, Ibrahim G. Saleh, [ ... ], Elizabeth Rhoades

A perturbation approach for refining Boolean models of cell cycle regulation

Anand Banerjee, Asif Iqbal Rahaman, Alok Mehandale, Pavel Kraikivski

AlphaFold-SFA: Accelerated sampling of cryptic pocket opening, protein-ligand binding and allostery by AlphaFold, slow feature analysis and metadynamics

Shray Vats, Raitis Bobrovs, Pär Söderhjelm, Soumendranath Bhakat

Assessing anti oxidant, antidiabetic potential and GCMS profiling of ethanolic root bark extract of Zanthoxylum rhetsa (Roxb.) DC: Supported by in vitro, in vivo and in silico molecular modeling

Apurba Kumar Barman, Sumaiya Mahadi, [ ... ], A. S. M. Monjur Al Hossain

Evaluation of the binding interactions between Plasmodium falciparum Kelch-13 mutant recombinant proteins with artemisinin

Noorazian Md. Yusuf, Aisya Nazura Azman, [ ... ], Shamilah Hisam

In silico approaches to study the human asparagine synthetase: An insight of the interaction between the enzyme active sites and its substrates

Anam Riaz, Afshan Kaleem, [ ... ], Mahwish Aftab

Structural modelling and preventive strategy targeting of WSSV hub proteins to combat viral infection in shrimp Penaeus monodon

Tanate Panrat, Amornrat Phongdara, [ ... ], Pakkakul Sangsuriya

In silico exploration of deep-sea fungal metabolites as inhibitor of Ebola and Marburg VP35 and VP40

Abdullah R. Alanzi, Mohammed F. Alajmi, [ ... ], Moneerah J. Alqahtani

Exploring the most promising anti ‐ Depressant drug targeting Microtubule Affinity Receptor Kinase 4 involved in Alzheimer’s Disease through molecular docking and molecular dynamics simulation

S. Rehan Ahmad, Md. Zeyaullah, [ ... ], Abdelrhman A. G. Altijani

Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

Madan Khanal, Arjun Acharya, [ ... ], Hari Prasad Lamichhane

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