Results 191 to 200 of about 107,002 (300)

In silico binding role of flavonoids as SARS-CoV-2 main protease (M^pro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS). [PDF]

Data Brief
Eema M, Avupati VR.
europepmc   +1 more source

Chemical Profiling, Antioxidant, Cytotoxic Activities and Molecular Docking Simulation of Carrichtera annua DC. (Cruciferae). [PDF]

Antioxidants (Basel), 2020
Eltamany EE, Elhady SS, Ahmed HA, Badr JM, Noor AO, Ahmed SA, Nafie MS.   +6 more
europepmc   +1 more source

Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment. [PDF]

J Biomol Struct Dyn, 2021
Ahmad S, Abbasi HW, Shahid S, Gul S, Abbasi SW.   +4 more
europepmc   +1 more source

Boron Neutron Capture Therapy at a Crossroads: Translational Gap and Emerging Delivery Agents

Chemistry – A European Journal, EarlyView.
This review surveys recent advances in boron delivery agents for BNCT, emphasizing the shift from classical small molecules to multifunctional nanocarriers and theranostic systems. By integrating targeting, imaging, and therapy, next‐generation boron compounds aim to bridge the gap between (bio)chemical innovation and clinical translation.
Christoph Selg, Evamarie Hey‐Hawkins
wiley   +1 more source

Enantioselective synthesis, characterization, molecular docking simulation and ADMET profiling of α-alkylated carbonyl compounds as antimicrobial agents. [PDF]

Sci Rep
Noser AA, Ezzat M, Mahmoud SG, Selim AI, Salem MM.   +4 more
europepmc   +1 more source

Molecular Docking Simulation Studies of Curcumin and Its Derivatives as Cyclin-Dependent Kinase 2 Inhibitors. [PDF]

Turk J Pharm Sci, 2020
Sumirtanurdin R, Sungkar S, Hisprastin Y, Sidharta KD, Nurhikmah DD.   +4 more
europepmc   +1 more source

Enzymatic Prenylation of Proteins and Peptides: From Cysteine S‐Prenylation to Tryptophan‐Selective Biocatalysis

Chemistry – A European Journal, EarlyView.
This review highlights biocatalytic prenylation as a versatile strategy for tailoring the functional properties of peptides and proteins. By comparing branched isoprenoids with linear lipids, we illustrate how specific prenyl architectures modulate the behaviors of lipidated proteins within membrane environments.
Daisuke Fujinami, Hikari Ozawa, Sohei Ito   +2 more
wiley   +1 more source

The Antioxidant Mechanism of Peptides Extracted from Tuna Protein Revealed Using a Molecular Docking Simulation. [PDF]

Antioxidants (Basel)
Guo X, Liu J, Wang C, Wen Z, Zheng B.
europepmc   +1 more source

Meso-Substituted Thiazole Orange for Selective Fluorescence Detection to G-Quadruplex DNA and Molecular Docking Simulation. [PDF]

ACS Omega, 2020
Guan L, Zhao J, Sun W, Deng W, Wang L.
europepmc   +1 more source

Artificial intelligence in enzyme catalysis: Emerging trends and applications in biocatalyst engineering

The Canadian Journal of Chemical Engineering, EarlyView.
Schematic representation of artificial intelligence approaches in enzyme catalysis, integrating bibliometric analysis, emerging research trends, and machine learning tools for enzyme design, prediction, and industrial biocatalytic applications. Abstract This study systematically explores the applications of artificial intelligence (AI) in enzyme ...
Misael Bessa Sales, Francisco Izaias da Silva Aires, Paulo Gonçalves de Sousa Junior, Calebe Da Rocha Silva, Emanuel Lino Rodrigues, Maria Cristiane Martins de Souza, José C. S. dos Santos   +6 more
wiley   +1 more source