Results 51 to 60 of about 250,731 (245)

DockPro: A VR-Based Tool for Protein-Protein Docking Problem [PDF]

, 2008
Proteins are large molecules that are vital for all living organisms and they are essential components of many industrial products. The process of binding a protein to another is called protein-protein docking.
Balcısoy, Selim, Balcisoy, Selim, Cakici, Serdar, Sezerman, Ugur, Sezerman, Uğur, Sumengen, Selcuk, Sümengen, Selçuk, Çakıcı, Serdar   +7 more
core   +2 more sources

Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity

Journal of Biomolecular Structure and Dynamics, 2022
In this article, we describe a set of subsequent five-steps chemical reactions to synthesize a ferrocene derivative named 1-(5-(diphenylphosphaneyl)cyclopenta-1,3-dien-1-yl)ethyl)imino)-1,3-dihydroisobenzofuran-5-yl)methanol (compound 10).
Mohamed M. Hammoud, M. Khattab, M. Abdel-Motaal, J. Van der Eycken, Radwan Alnajjar, Hamada S. Abulkhair, A. Al-karmalawy   +6 more
semanticscholar   +1 more source

A combined computational-experimental approach to define the structural origin of antibody recognition of sialyl-Tn, a tumor-associated carbohydrate antigen. [PDF]

, 2018
Anti-carbohydrate monoclonal antibodies (mAbs) hold great promise as cancer therapeutics and diagnostics. However, their specificity can be mixed, and detailed characterization is problematic, because antibody-glycan complexes are challenging to ...
Amon, Ron, Chen, Xi, Fleishman, Sarel J, Glushka, John N, Grant, Oliver C, Leviatan Ben-Arye, Shani, Makeneni, Spandana, Marshanski, Tal, Nivedha, Anita K, Norn, Christoffer, Padler-Karavani, Vered, Woods, Robert J, Yu, Hai   +12 more
core   +2 more sources

Molecular Docking and Molecular Dynamics Simulations Discover Curcumin Analogue as a Plausible Dual Inhibitor for SARS-CoV-2

International Journal of Molecular Sciences, 2022
Recently, the world has been witnessing a global pandemic with no effective therapeutics yet, while cancer continues to be a major disease claiming many lives.
Shailima Rampogu, Gihwan Lee, Jun Sung Park, Keun Woo Lee, Myeong-Ok Kim   +4 more
semanticscholar   +1 more source

Peptides binding cocaine: A strategy to design biomimetic receptors [PDF]

, 2013
A computational methodology for designing and rationalizing the selection of small peptides as biomimetic receptors for cocaine is proposed. The method started by searching and filtering proteins X-ray and NMR data of biological receptor-cocaine ...
Compagnone, Dario, Curini, Roberta, Del Carlo, Michele, Mascini, Marcello, Montero-Cabrera, Luis Alberto, Perez, German, Sergi, Manuel   +6 more
core   +1 more source

The molecular basis of ligand interaction at free fatty acid receptor 4 (FFA4/GPR120) [PDF]

, 2014
The long-chain fatty acid receptor FFA4(previously GPR120) is receiving substantial interest as a novel target for the treatment of metabolic and inflammatory disease.
Hudson, Brian D., Milligan, Graeme, Shimpukade, Bharat, Ulven, Trond   +3 more
core   +1 more source

Molecular docking and dynamics studies on propolis sulabiroin-A as a potential inhibitor of SARS-CoV-2

Journal of King Saud University: Science, 2021
Molecular docking and dynamics simulations were conducted to investigate the antiviral activity of Propolis Sulabiroin-A to inhibit the SARS-CoV-2 virus with quercetin, hesperidin, and remdesivir as control ligands. The parameters calculated were docking
J. F. Fatriansyah, Raihan Kenji Rizqillah, Muhamad Yusup Yandi, Fadilah, M. Sahlan   +4 more
semanticscholar   +1 more source

Artificial Intelligence for Bone: Theory, Methods, and Applications

Advanced Intelligent Discovery, EarlyView.
Advances in artificial intelligence (AI) offer the potential to improve bone research. The current review explores the contributions of AI to pathological study, biomarker discovery, drug design, and clinical diagnosis and prognosis of bone diseases. We envision that AI‐driven methodologies will enable identifying novel targets for drugs discovery. The
Dongfeng Yuan, Haicang Zhang, Liping Tong, Di Chen   +3 more
wiley   +1 more source

Metabolism and Metabolic Inhibition of Xanthotoxol in Human Liver Microsomes [PDF]

, 2016
Cytochrome p450 (CYP450) enzymes are predominantly involved in Phase I metabolism of xenobiotics. In this study, the CYP450 isoforms involved in xanthotoxol metabolism were identified using recombinant CYP450s.
Cai, Jiqun, Guo, Feng, Ma, Zhongnv, Shan, Lina, Shi, Xianbao, Zhang, Gang   +5 more
core   +5 more sources

Artificial intelligence in preclinical epilepsy research: Current state, potential, and challenges

Epilepsia Open, EarlyView.
Abstract Preclinical translational epilepsy research uses animal models to better understand the mechanisms underlying epilepsy and its comorbidities, as well as to analyze and develop potential treatments that may mitigate this neurological disorder and its associated conditions. Artificial intelligence (AI) has emerged as a transformative tool across
Jesús Servando Medel‐Matus, Cesar Santana‐Gomez, Ruby G. Escalante, Dominique Duncan, Pedro F. Viana, Giulia Sofia Cereda, Naoto Kuroda, Aristea S. Galanopoulou   +7 more
wiley   +1 more source