Results 321 to 330 of about 449,170 (361)

DFT Simulation of Berberine Chloride with Spectroscopic Characterization – Biological activity and Molecular Docking against Breast Cancer

Polycyclic aromatic compounds (Print), 2023
In this work, the structural and spectroscopic properties of the berberine chloride molecule were investigated using quantum chemical calculations based on density functional theory (DFT).
Azar Zochedh, Kaliraj Chandran, Mohana Priya, A. Sultan, T. Kathiresan   +4 more
semanticscholar   +1 more source

Molecular Docking Simulations with ArgusLab

2019
Molecular docking is the major computational technique employed in the early stages of computer-aided drug discovery. The availability of free software to carry out docking simulations of protein-ligand systems has allowed for an increasing number of studies using this technique. Among the available free docking programs, we discuss the use of ArgusLab
Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo   +1 more
openaire   +3 more sources

Web Services for Molecular Docking Simulations

2019
Docking process is one of the most significant activities for the analysis of protein-protein or protein-ligand complexes. These tools have become of unique importance when allocated in web services, collaborating scientifically with several areas of knowledge in an interdisciplinary way.
Nelson José Freitas da Silveira, Thiago C. Elias, Felipe Siconha Souza Pereira, Tiago Henrique   +3 more
openaire   +3 more sources

Integrating Molecular Docking and Molecular Dynamics Simulations

2019
Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Rafaela Salgado Ferreira, Ernesto Raul Caffarena, Lucianna Helene Santos   +2 more
openaire   +3 more sources

Protein docking algorithms: simulating molecular recognition

Current Opinion in Structural Biology, 1993
Docking algorithms simulate protein-protein association in molecular assemblies such as protease-inhibitor or antigen-antibody complexes by reconstituting the complexes from their component molecules. They not only efficiently retrieve native structures but also select a number of non-native structures with structural and physicochemical features that ...
Joël Janin, Jacqueline Cherfils
openaire   +2 more sources

Bio-Inspired Algorithms Applied to Molecular Docking Simulations

Current Medicinal Chemistry, 2011
Nature as a source of inspiration has been shown to have a great beneficial impact on the development of new computational methodologies. In this scenario, analyses of the interactions between a protein target and a ligand can be simulated by biologically inspired algorithms (BIAs).
W. F. de Azevedo, G. Heberle
openaire   +3 more sources

Biological Activities, DFT Calculations, and Molecular Docking Simulation of Thymol‐Based Compounds

ChemistrySelect
A set of thymol‐based derivatives (3 a–d) was synthesized and characterized. Quantum chemical calculations were performed to explain the nature of the transitions in the absorption spectra.
Dicle Sahin, R. A. Kepekci, Mehran Feizi‐Dehnayebi, Senem Akkoç, J. V. Cuevas-Vicario, N. Micale   +5 more
semanticscholar   +1 more source

The Interaction of Isoflavone Phytoestrogens with ERα and ERβ by Molecular Docking and Molecular Dynamics Simulations

Current Computer-Aided Drug Design, 2021
Aim and Objective: Isoflavone phytoestrogens, commonly present in natural plants, are closely related to human health. The combination of them with estrogen receptors in the body can play an important role in the prevention and treatment of cardiovascular diseases, cancer, and menopausal diseases. This research is conducted for the wider application
Feng Luan, Ting Wang, Chunyan Zhao, Yaquan Liu, Xuming Zhuang   +4 more
openaire   +3 more sources

Molecular docking, 3D-QASR and molecular dynamics simulations of thiazoles Pin1 inhibitors

Journal of Biomolecular Structure and Dynamics, 2021
Pin1 (protein interacting with never-in-mitosis akinase-1) is a member of the PPIase (peptidylprolyl cis-trans isomerase) family. It can interact with a variety of carcinogenic or tumor suppressive phosphorylated proteins. The interaction results in the conformational changes of target proteins, and ultimately regulates the activity of these proteins ...
Lina Ding, Jiangheng Zhao, Ruiyou Chen, Jieying Zang, Min Liu, Xin Zhao, Shuangshuang Yang   +6 more
openaire   +3 more sources

Distance-constrained molecular docking by simulated annealing

"Protein Engineering, Design and Selection", 1990
An optimized method based on the principle of simulated annealing is presented for determining the relative position and orientation of interacting molecules. The spatial relationships of these molecules are described by intermolecular distance constraints between specific pairs of atoms, such as found in hydrogen bonds or from experimentally ...
openaire   +3 more sources