[PDF] Top 20 In Silico Molecular Modeling and Docking Studies on the
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In Silico Molecular Modeling and Docking Studies on the
... of the most common form of neglected parasitic disease that affects about 350 million people ...(Prx) and glutathione peroxidase type tryparedoxin peroxidase (Px) are the terminal enzymes in ... See full document
9
Neural network modelling of antifungal activity of a series of oxazole derivatives based on in silico pharmacokinetic parameters
... versatile and flexibile tool for modelling complex relationships between ...variables. The application of ANN method in QSAR analysis has been presented in ear- lier studies ...(10-12). ... See full document
10
Evaluation of the influence of fluoroquinolone chemical structure on stability: forced degradation and in silico studies
... around the world. These compounds present relative stability and they may show some adverse effects according their distinct chemical ...structures. The chemical hydrolysis of five fluoroquinolones ... See full document
10
Biogenic and synthetic polyamines bind cationic dendrimers.
... growth and differentiation, while polyamine analogues exert antitumor activity in multiple experimental model systems, including breast and lung ...delivery in vitro and in vivo. ... See full document
12
BIOCHEMICAL AND MOLECULAR GENETIC STUDIES ON GAUCHER DISEASE IN PORTUGAL
... as the descendants of that group of Jews who lived in Spain during the Middle ...but the expressed intention of the Apostle Paul (Romans 15: 24) to visit that country almost certainly ... See full document
213
In-silico modeling of the mitotic spindle assembly checkpoint.
... constructed and validated for the human M SAC mechanism an in silico dynamical model, integrating 11 proteins and ...complexes. The model incorporates the perspectives of ... See full document
11
Docking Studies on Anticancer Drugs for Breast Cancer Using Hex
... as the uncontrolled growth of abnormal cells. Breast cancer is the second most common type of cancer after lung ...cells and most breast cancer cells have receptors that attach to circulating ... See full document
4
J. Braz. Chem. Soc. vol.21 número4
... observed in the 5-nitro-heterocyclic-hydrazide region from molecules of 5-nitro-2-thiophylidene benzhydrazides and 5-nitro-2-furfurylidene ...benzhydrazides. The HOMO and LUMO ... See full document
10
PaFlexPepDock: parallel ab-initio docking of peptides onto their receptors with full flexibility based on Rosetta.
... discovery and design. The computational docking of protein and peptide can supplement the structural information available on protein–peptide interactions explored by ... See full document
13
J. Braz. Chem. Soc. vol.25 número4
... depend on the mechanisms and the extent of the functional monomer-template interactions present in the prepolymerization ...of the physical parameters governing ... See full document
10
GOMoDo: A GPCRs online modeling and docking webserver.
... multithreaded and accurate rewriting of AutoDock that often outperforms classical AutoDock both in speed and quality ...of the ligand is all the input ...from the OlfactionDB ... See full document
7
INSILICO MODELING AND DOCKING STUDIES OF NEW DELHI METALLO BETA LACTAMASE-1 (SUPER BUG)
... of the proteins ability to hydrolyze ß-lactam antibiotics, and closely related proteins that have no ß-lactamase ...activity. The hydrolysis causes the inactivation of the ß-lactam ... See full document
8
Ligand pose and orientational sampling in molecular docking.
... used in docking across the 102 DUD-E test ...systems, and prospective users of docking software should sample as much as they can reasonably afford given the resources ...based ... See full document
19
J. Braz. Chem. Soc. vol.27 número11
... design and synthesis of novel oxadiazolyl-2-oxoindolinylidene propane hydrazides as amide tethered hybrids of indole and oxadiazole and their evaluation for anti- inflammatory and analgesic ... See full document
13
Cross-link guided molecular modeling with ROSETTA.
... information on proteins and protein complexes. The technology to reliably generate such data has become mature and robust enough to shift the focus to the question of how these ... See full document
15
Synthesis of 1,2,3-Triazole Derivatives of 4,4’-Dihydroxybenzophenone and Evaluation of Their Elastase Inhibitory Activity
... synthesized in yields ranging from 42-70%. The biological assays revealed that compounds 5, 7, 8, and 18 displayed inhibitory effect on elastase proteolytic ...action. The compound 8 ... See full document
11
J. Braz. Chem. Soc. vol.19 número6
... by the addition of an excess of the alcohols, without the formation of cyclic ...oxazafosforinanes. The biochemical screening was important to reveal the AChE inhibitory effects for ... See full document
7
Scalar algorithms for molecular docking in heterogeneous platforms
... out in rows of up to 32 elements, none of which interfere with each other. In other words, no two interacting pairs per row can have a common atom on either i or ...updates the atom’s forces ... See full document
62
Molecular docking and dynamic studies of human growth factor receptorbound protein (Grb) 2 insights to identify novel inhibitors
... kcal/mol and -37805 kcal/mol respectively. RMSD of lead1 was 0.3 - 2.0 Å and protein was ...Å and protein was 2.4 Å. Average RMSF in lead1 docking complex; Cα-protein was 3 Å and ... See full document
7
Insight into the effect of inhibitor resistant S130G mutant on physico-chemical properties of SHV type beta-lactamase: a molecular dynamics study.
... affect the binding behaviour of mutant. Further, molecular docking simulation performed to investigate the binding affinity of clavulanic acid with native and mutant ...SHV. The ... See full document
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