Results 261 to 270 of about 452,634 (352)

Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies. [PDF]

In Silico Pharmacol
Aminu KS, Uzairu A, Chandra A, Singh N, Abechi SE, Shallangwa GA, Umar AB.   +6 more
europepmc   +1 more source

3D-QSAR, molecular docking, and dynamics simulation of quinazoline–phosphoramidate mustard conjugates as EGFR inhibitor [PDF]

, 2019
Ruslin Ruslin, Resky Amelia, Yamin Yamin, Sandra Megantara, Chun Wu, Muhammad Arba   +5 more
openalex   +1 more source

Molecular Docking Simulations on Histone Deacetylases (HDAC)-1 and -2 to Investigate the Flavone Binding [PDF]

, 2020
Bernardina Scafuri, Paola Bontempo, Lucia Altucci, Luigi De Masi, Angelo Facchiano   +4 more
openalex   +1 more source

Structural Basis for the Catalytic Mechanism of ATP‐Dependent Diazotase CmaA6

Angewandte Chemie, EarlyView.
Several diazotases have been reported in recent years, but the detailed catalytic mechanism is unclear. From X‐ray crystallography and Cryo‐EM analysis, we obtained the structure of a diazotase CmaA6, which synthesizes 3‐diazocoumaric acid. Kinetic analysis and computational analysis indicated that CmaA6 catalyzes diazotization via an unprecedented ...
Seiji Kawai, Masayuki Karasawa, Yoshitaka Moriwaki, Tohru Terada, Yohei Katsuyama, Yasuo Ohnishi   +5 more
wiley   +2 more sources

Quantitative Analysis and Molecular Docking Simulation of Flavonols from Eruca sativa Mill. and Their Effect on Skin Barrier Function. [PDF]

Curr Issues Mol Biol
Park J, Choi W, Kim J, Kim HW, Lee JY, Lee J, Kim B.   +6 more
europepmc   +1 more source

Identification of Phytochemicals Targeting c-Met Kinase Domain using Consensus Docking and Molecular Dynamics Simulation Studies

, 2017
Shima Aliebrahimi, Shideh Montasser Kouhsari, Seyed Nasser Ostad, Seyed Shahriar Arab, Leila Karami   +4 more
openalex   +2 more sources

Genes Identification, Molecular Docking and Dynamics Simulation Analysis of Laccases from Amylostereum areolatum Provides Molecular Basis of Laccase Bound to Lignin [PDF]

, 2020
Ningning Fu, Jiaxing Li, Ming Wang, Lili Ren, Youqing Luo   +4 more
openalex   +1 more source

Comprehensive analysis of bioactive compounds in Crocus sativus stamens extracts by HPLC-DAD: investigating antidiabetic activity via in vitro, in vivo, and molecular docking simulation. [PDF]

Front Chem
Mamri S, Daoudi NE, Baraich A, Ouahhoud S, Khoulati A, Choukri M, Asehraou A, Bnouham M, Jaouadi B, Abousalham A, Dabiellil F, Salamatullah AM, Saalaoui E.   +12 more
europepmc   +1 more source

Application of molecular docking simulation to screening of metal–organic frameworks

Computational Materials Science, 2023
Fatemeh Keshavarz, Bernardo Barbiellini
openaire   +1 more source

Effect of dihydromyricetin on proline metabolism of Vibrio parahaemolyticus : Inhibitory mechanism and interaction with molecular docking simulation

, 2017
Lijun Ding, Sijie Xiao, Dan Liu, Pang Wencong   +3 more
openalex   +1 more source