scholarly journals Molecular modeling, dynamics simulation and characterization of human inositol hexakisphosphate kinase 1 (IP6K1) related to diabetes

2019 ◽  
Vol 23 (3) ◽  
pp. 461 ◽  
Author(s):  
O.O. Elekofehinti ◽  
Y.V. Aladenika ◽  
Y.R. Alli-Smith ◽  
O.C. Ejelonu ◽  
A.O. Lawal
Keyword(s):  
Molecular Modeling ◽  
Dynamics Simulation ◽  
Inositol Hexakisphosphate

Molecular Modeling and Dynamics Simulation Analysis of KATNAL1 for Identification of Novel Inhibitor of Sperm Maturation

2017 ◽  
Vol 20 (1) ◽  
pp. 82-92 ◽  
Author(s):  
Kishore Sarma ◽  
Shubhadeep Roychoudhury ◽  
Sudipta Bora ◽  
Budheswar Dehury ◽  
Pratap Parida ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Simulation Analysis ◽  
Sperm Maturation ◽  
Dynamics Simulation

scholarly journals Molecular Modeling of Histamine Receptors—Recent Advances in Drug Discovery

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1778
Author(s):  
Pakhuri Mehta ◽  
Przemysław Miszta ◽  
Sławomir Filipek
Keyword(s):  
Central Nervous System ◽  
Nervous System ◽  
Molecular Modeling ◽  
Molecular Targets ◽  
Histamine Receptors ◽  
Experimental Characterization ◽  
Complex Disorders ◽  
Theoretical Investigations ◽  
Recent Developments

The recent developments of fast reliable docking, virtual screening and other algorithms gave rise to discovery of many novel ligands of histamine receptors that could be used for treatment of allergic inflammatory disorders, central nervous system pathologies, pain, cancer and obesity. Furthermore, the pharmacological profiles of ligands clearly indicate that these receptors may be considered as targets not only for selective but also for multi-target drugs that could be used for treatment of complex disorders such as Alzheimer’s disease. Therefore, analysis of protein-ligand recognition in the binding site of histamine receptors and also other molecular targets has become a valuable tool in drug design toolkit. This review covers the period 2014–2020 in the field of theoretical investigations of histamine receptors mostly based on molecular modeling as well as the experimental characterization of novel ligands of these receptors.

scholarly journals Structural Characterization of a Recombinant Fusion Protein by Instrumental Analysis and Molecular Modeling

PLoS ONE ◽  
2013 ◽  
Vol 8 (3) ◽  
pp. e57642 ◽  
Author(s):  
Zhigang Wu ◽  
Peng Zhou ◽  
Xiaoxin Li ◽  
Hui Wang ◽  
Delun Luo ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Fusion Protein ◽  
Structural Characterization ◽  
Recombinant Fusion Protein ◽  
Instrumental Analysis

Molecular dynamics simulation study on characterization of bis(triethoxysilyl)-ethane and bis(triethoxysilyl)ethylene derived silica-based membranes

2013 ◽  
Vol 51 (25-27) ◽  
pp. 5248-5253 ◽  
Author(s):  
Takashi Shimoyama ◽  
Tomohisa Yoshioka ◽  
Hiroki Nagasawa ◽  
Masakoto Kanezashi ◽  
Toshinori Tsuru
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation

scholarly journals Design, Synthesis, Biological Evaluation, and Molecular Modeling of 2-Difluoromethylbenzimidazole Derivatives as Potential PI3Kα Inhibitors

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 387
Author(s):  
Xiangcong Wang ◽  
Moxuan Zhang ◽  
Ranran Zhu ◽  
Zhongshan Wu ◽  
Fanhong Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Modeling ◽  
3D Qsar ◽  
Binding Mode ◽  
Biological Evaluation ◽  
Field Analysis ◽  
Dynamics Simulation ◽  
Comfa Model ◽  
Qsar Models

PI3Kα is one of the potential targets for novel anticancer drugs. In this study, a series of 2-difluoromethylbenzimidazole derivatives were studied based on the combination of molecular modeling techniques 3D-QSAR, molecular docking, and molecular dynamics. The results showed that the best comparative molecular field analysis (CoMFA) model had q2 = 0.797 and r2 = 0.996 and the best comparative molecular similarity indices analysis (CoMSIA) model had q2 = 0.567 and r2 = 0.960. It was indicated that these 3D-QSAR models have good verification and excellent prediction capabilities. The binding mode of the compound 29 and 4YKN was explored using molecular docking and a molecular dynamics simulation. Ultimately, five new PI3Kα inhibitors were designed and screened by these models. Then, two of them (86, 87) were selected to be synthesized and biologically evaluated, with a satisfying result (22.8 nM for 86 and 33.6 nM for 87).

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