Molecular modeling
Molecular Modeling of Chemicals Products Inhibitors of Growth Struvite Crystal
... isms.The aim of this study is to examine the interactions between the enzyme urease and two inhibitors, the first is an inhibitor monoatomic: Aluminum and the second is a polyatomic: Citrate by the methods of ...
10
Molecular Modeling of Anti-Alopecia Compounds Found in Sauropus Androgynus
... the molecular modeling of compounds contained in katuk leaves (Sauropus androgynous) providing docking and ADMET information in silico as anti-alopecia ...baldness. Molecular modeling of ...
9
Theoretical study by molecular modeling methods the inhibition of acetylcholinesterase
... Alzheimer's disease (AD) is turning out to be one of the lethal diseases in older people. The etiology is multifactorial, and pathophysiology of the disease is complex. Data indicate an exponential rise in the number of ...
6
STUDY OF THE ENZYME SUBSTRATE BY MOLECULAR MODELING INTERACTION; CASES OF THE DISEASE OF CANCER
... ABSTRACT: This study was carried out with goal to predict the inhibition of Aurora Kinase B by a series of Oleocanthal by molecular modeling. During last year’s Kinases Aurora were emerged like one of the ...
5
Antidiabetic Activity of Nigella Sativa (Black Seed)-By Molecular Modeling Elucidation, Molecular Dynamic, And Conceptual DFT Investigation
... calculations, Molecular Dynamics, and Molecular Docking simulations have been covering a wide area in drug ...different molecular modeling approaches as molecular ...The ...
10
Advances in molecular modeling and docking as a tool for modern drug discovery
... of molecular modeling, docking is a method, which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable ...The modeling of bimolecular complexes by ...
18
SketchBio: a scientist’s 3D interface for molecular modeling and animation
... The Molecular Control Tool-kit [15] is also aimed at molecular modeling, providing gesture- and speech-based user interface primitives to control motions of molecules with a Kinect or Leap Motion ...
17
SPECTRAL, ELECTROCHEMICAL AND MOLECULAR MODELING STUDIES OF SULFASALAZINE
... run, 1 ml of the stock solution was placed in a 25 ml standard flask and was made up by the buffer of the desired pH (ionic strength = 0.02 M). [9] The corresponding blank solution was similarly made by just making up 1 ...
13
Structure-activity relationships and molecular modeling of sphingosine kinase inhibitors
... used molecular modeling to de fi ne their interactions with the catalytic site of the ...the modeling study fully account for the SAR of the inhibitors and explain why some of these compounds are ...
18
Molecular modeling of major tobacco alkaloids in mainstream cigarette smoke
... The use of molecular modeling plays a critical role in the environmental regulatory processes. This is because complex relationship between environmental emissions, the quality of the environment, and human ...
11
Molecular Modeling of Ions in Biological Systems
... electrostatic stabilization of a large variety of biomolecules. 1,2 Some metal ions (such as Zn 2+ , Fe II /Fe III , Cu I /Cu II ) are required in only small or trace amounts and typically interact with specific ...
284
Synthesis and molecular modeling of new quinoline derivatives as antitumor agents
... 2765 Available online at www derpharmachemica com ISSN 0975 413X CODEN (USA) PCHHAX Der Pharma Chemica, 2016, 8(14) 100 110 (http //derpharmachemica com/archive html) 100 Synthesis and molecular model[.] ...
11
Understanding Nucleic Acid based Materials through Molecular Modeling.
... decline in WC base pairing between DNA strands as a result of NP binding. At about 2 ns, we observed the onset of local WC base pair disruption shown in the inset (Figure 6.3a). The localized disruption slowly propagated ...
213
SYNTHESIS, BIOLOGICAL EVALUATION, MOLECULAR MODELING, AND DOCKING STUDIES OF CIPROFLOXACIN DERIVATIVES
... The molecular docking study of Ciprofloxacin analogs with well- established structure of EcGyr-A was done using MolDock docking engine of Molegro Virtual Docker, version ...with molecular docking of ...
7
Molecular Modeling of Potential Dual Inhibitors of HIV Reverse Transcriptase and Integrase
... DOI: 10.4236/cmb.2018.81001 13 Computational Molecular Bioscience Table 4. Docking results with RT PDB ID: 2B5J. The cells are colored to highlight major amino acids involved in protein-ligand contacts. Gray and ...
41
Molecular modeling of angiotensin type 1 receptor for angiotensin receptor blockers
... the molecular environment of this binding ...Homology modeling and incorporation of these contacts allowed us to develop an evidence-based molecular model of interactions with human AT1 that is very ...
5
Molecular Modeling and Synthesis of Ethyl Benzyl Carbamates as Possible Ixodicide Activity
... and molecular properties were determined for the geometric optimization of the carbamates structures through the basis functions: HF/6-31+G(d), B3LYP/6-31+G(d), B3LYP/6-311+G(d,p), BVP86/6-31+G(d) and ...
26
Molecular Modeling and In Silico Evaluation of Novel Pyridazinones Derivatives as Anticonvulsant Agents
... Methods: A total of eighteen compounds were screened for their anticonvulsant activity using molecular docking inside the ligand binding domain of PDB ID 2Q1Q using Molegro Virtual docker. QikProp 3.4 & ...
11
Application of the methods of molecular modeling to the search for new biologically active substances
... З метою пошуку потенційно активних речовин для всього класу SH2 доменів проведено порівняння відомих структур, їх кластерний аналіз, молекулярний докінг, виділено усі можливі [r] ...
12
Unveiling the Molecular Mechanisms Regulating the Activation of the ErbB Family Receptors at Atomic Resolution through Molecular Modeling and Simulations
... multiscale modeling scheme for ErbB ...using molecular dynamics ...using molecular docking ...kinetic modeling scheme to study ErbB1-mediated signaling, and a hybrid discrete/continuum ...
201