ArgusLab is a molecular modeling, graphics, and drug design program for Windows operating systems. It's getting a little dated by now, but remains surprisingly. Modelling using Arguslab, Excercise 1. Arguslab manual linha de interfonia HDL e arguslab manual solucao ideal para. ARGUSLAB MANUAL EPUB. ARGUSLAB MANUAL PDF DOWNLOAD - Arguslab offers quite good on-screen molecule-building ARGUSLAB MANUAL EPUB -

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ARGUSLAB MANUAL EPUB DOWNLOAD - Arguslab offers quite good on- screen molecule-building facilities, with a moderate library of useful molecules. ArgusLab is a free molecular modeling package that runs under Windows. how to build molecules in ArgusLab using template structures;. • how to change. ARGUSLAB MANUAL PDF - Arguslab- Docking Manual. ePub File Size: Mb Branding your topics will give more arguslab manual to your content.

Biologically active cobalamins, adenosylcobalamin AdoCbl , and methylcobalamin MeCbl are cofactors for many enzyme systems, containing a metal carbon bond involved in enzyme catalyzed reactions [ 2 ].

They catalyze enzymatic reactions which involve the making and breaking of the C—Co bond of these cofactors. The X-ray structures of Benzyme complexes revealed that the Bcofactor undergoes a major conformational change on binding to the apoenzyme in AdoCbl and MeCbl containing enzymes such as isomerases, eliminases, and methyltransferases [ 3 ].

A key step in the catalytic mechanism of coenzyme-B12 containing enzymes is the homolysis of Co—C organometallic bond that leads to the intricate pathways of B12 metabolic functions and the catalysis of related chemical reactions [ 4 ].

The Co—C bond undergoes homolytic cleavage in Bdependent enzymes more quickly as compared to that of the isolated cofactor in aqueous solution [ 5 ] which is a clue to the catalytic role of vitamin B The objective of the current study was to evaluate the binding affinity of riboflavin with B12 coenzymes by molecular docking technique to find out its effect on the inhibition or acceleration of enzyme activity.

This depends on the interaction of the functional groups of riboflavin with those amino acid residues of B12 enzymes that are present in the active site cavity or take part in enzyme catalysis indirectly. Molecular docking techniques are used to predict how a protein interacts with small vitamin-like molecules. Two factors are of paramount importance in molecular docking studies: optimizing the candidate ligand for the correct native conformation in the presence of which it can achieve a best fit orientation to bind with a protein of interest, and the conformational flexibility of ligand and protein [ 9 ].

Thus, the accurate prediction of the binding modes between the ligand and protein is of fundamental importance in modern structure-based drug design. Computer-based molecular modeling aims to speed up drug discoveries by predicting potential effectiveness of ligand-protein interactions prior to laborious experiments and costly preclinical trials.

Numerous software packages have been developed with the implementation of various molecular docking algorithms based on different search methods [ 10 ]. The present work of molecular docking has been done using commercially available software, ArgusLab 4. It is a molecular modeling, graphics, and drug designing program based on genetic algorithm.

It is implemented with exhaustive search methods, the Argus Dock docking engine and AScore scoring function [ 11 ]. It is also capable of performing molecular geometry calculations and molecular structure visualization. Materials and Methods 2.

Computational Methodology 2. These were the structures of enzymes from three major enzyme families with bound coenzyme B glutamate mutase from isomerases [ 13 ], diol dehydratase from lyases [ 14 ], and methionine synthase from transferases [ 15 ] having PDB codes 1CCW, 1EGM, and 3IV9, respectively. Water molecules were removed because ArgusLab sometimes failed to dock the compounds having water molecules at their binding sites [ 16 ]. All hydrogen atoms in the protein were allowed to optimize.

The hydrogen locations are not specified by the X-ray structure but these are necessary to improve the hydrogen bond geometries, at the same time maintaining the protein conformation very close to that observed in the crystallographic model.

The resulting receptor model was saved to a PDB file. Minimization was performed by geometry convergence function of ArgusLab software performed according to Hartree-Fock calculation method. The structure was cleaned in 3D format and energy was minimized using Marvin sketch software. Docking Methodology After the preparation of the protein and ligand, molecular docking studies were performed by ArgusLab 4. ArgusLab 4. The stability of each docked pose was evaluated using ArgusLab energy calculations and the number of hydrogen bonds formed [ 17 ].

Molecular Docking Study To perform docking one first needs to define atoms that make up the ligand and the binding sites of the protein where the ligand should bind. The ligand cleaned riboflavin molecule was then introduced and docking calculation was allowed to run using shape-based search algorithm and AScore scoring function. The scoring function is responsible for evaluating the energy between the ligand and the protein target. For each rotation, torsions are created and poses conformations are generated during the docking process [ 11 ].

For each complex, 10 independent runs were conducted and one pose was returned for each run. The best docking model was selected according to the lowest AScore calculated by ArgusLab, and the most suitable binding conformation was selected on the basis of hydrogen bond interactions between the ligand and protein near the substrate binding site.

The lowest energy poses indicate the highest binding affinity as high energy produces the unstable conformations.

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Results and Discussion Minimized structure of riboflavin is given in Figure 1. Docking studies of the compound riboflavin with each of the three enzymes having PDB codes 1ccw, 1egm, and 3iv9 were carried out by ArgusLab 4. The least binding energy exhibits the highest activity which has been observed by the ranking of poses generated by AScore scoring function of ArgusLab and is given in Table 1.

Table 1: Binding energies of riboflavin coenzyme B12 containing enzyme complex by AScore scoring function of ArgusLab. Figure 1: Minimized structure of riboflavin.

Atoms in red are oxygen, blue are nitrogen, grey are carbon, and white are hydrogen. The number of hydrogen atoms is indicated in light green color. List of hydrogen bonds between riboflavin and coenzyme Bdependent enzymes is given in Table 2.


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Like CLU, Argus providesprocedures for procedural abstraction,iterators for control abstraction, andclusters for data abstraction. In addition, Argus providesguardians that encapsulate and control access to one or more resources.

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