Results 11 to 20 of about 105,531 (276)
Molecular docking and simulation of Zika virus NS3 helicase [PDF]
BMC Chemistry, 2019 The Zika virus (ZIKV) has gained attention for the last few years due to the congenital microcephaly and Guillain–Barre Syndrome that resulted in humans. The non-structural protein-3 (NS3) helicase of ZIKV play an important role in viral RNA replication.
Syed Lal Badshah +7 more
doaj +3 more sources
Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis. [PDF]
AMB ExpressAbstractThe issue of antibiotic resistance in pathogenic microbes is a global concern. This study was aimed to explore in silico and in vitro analysis of the antibacterial efficacy of different natural ligands against bacterial activity. The ligands included in the study were Propolis Neoflavanoide 1, Carvacrol, Cinnamaldehyde, Thymol, p-benzoquinone ...
Islam S +6 more
europepmc +4 more sources
Molecular Docking Simulations for Macromolecularly Imprinted Polymers [PDF]
Industrial & Engineering Chemistry Research, 2011 Molecularly imprinted polymers are fully synthetic antibody mimics prepared via the crosslinking of organic monomers in the presence of an analyte. This general procedure is now well developed for small molecule templates; however, attempts to extend the same techniques to the macromolecular regime have achieved limited success to date.
David R, Kryscio +3 more
openaire +2 more sources
Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins [PDF]
Bioinformation, 2021 It is of interest to document the molecular docking and dynamic simulations of benzimidazoles with beta-tubulins in the context of anthelmintic activity. We document the compound BI-02 (2-(3,4-dimethyl phenyl)-1H-1,3-benzimidazole (BI-02) with optimal bindig features compared to the standard molecule albendazole (7.0 Kcal/mol) with binding energy -8.50
Rao, Chennu Maruthi Malya Prasada +8 more
openaire +2 more sources
Data in Brief, 2016 Entamoeba histolytica is the protozoan agent responsible for human amoebiasis. Trophozoites are highly phagocytic cells and the lysobisphosphatidic acid (LBPA) is involved in endocytosis.
Silvia Castellanos-Castro +2 more
doaj +1 more source
Molecules, 2022 Current drug discovery involves finding leading drug candidates for further development. New scientific approaches include molecular docking, ADMET studies, and molecular dynamic simulation to determine targets and lead compounds.
Ibrahim Ahmed Shaikh +10 more
doaj +1 more source
Computational structure‐based drug design: Predicting target flexibility [PDF]
, 2018 The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X. +4 more
core +2 more sources
Molecular modeling to study dendrimers for biomedical applications [PDF]
, 2014 © 2014 by the authors; licensee MDPI; Basel; Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/).
Buhleier +15 more
core +4 more sources
Insilico study of stigmasterol extracted from pluchea indica as antiferility in men [PDF]
, 2023 Docking is a method to predict the strength of the interaction between the receptor and the ligand based on the binding affinity value. The docking carried out in this study is a specific docking with a grid box imitating the bond between AR and ...
Fatmawati, Diani +4 more
core +1 more source
Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]
, 2015 Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia +10 more
core +4 more sources