scholarly journals Modeling and docking studies of Keratinase from Bacillus Tequilensis MBR 25 against CYP51A of Aspergillus ৒lavus for inhibition: Insilico studies

2020 ◽  
Vol 11 (4) ◽  
pp. 7565-7571
Author(s):  
Bethala Ramya ◽  
Pandu Brahmaji Rao
Keyword(s):  
Aspergillus Flavus ◽  
Prolonged Exposure ◽  
Important Determinant ◽  
Three Dimensional ◽  
Docking Studies ◽  
Three Dimensional Model ◽  
High Moisture ◽  
Flexible Docking ◽  
Dynamic Methods ◽  
Bacillus Tequilensis

Aspergillus flavus, which are common types of 'weedy' molds that are typically distributed in nature, are formed by aflatoxins. The existence of these molds does not always show that the aflatoxin levels are dangerous but shows an important danger. The molds may colonize and contaminate food before harvest or during storage, especially after prolonged exposure to high moisture or too stressful conditions such as dryness. Using 5EQB as a template for Modeler 9v7, a three-dimensional model of CYP51A from Aspergillus flavus was developed. After energy reduction, the structures of CYP51A 3D were compared with the prototype, and the final models were obtained using molecular mechanics and molecular dynamic methods. For flexible docking tests, a highly expressed CYP51A with keratinase from Bacillus tequilensis MBR 25 was used. The results showed that the LEU126, ALA153 and ILE165 binding steps of CYP51A are important determinant residues because hydrogen is closely linked to these compounds. These interactions with hydrogen bonding play an important role in stabilizing the complex.

scholarly journals Structural and functional insights into esterase-mediated macrolide resistance

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Michał Zieliński ◽  
Jaeok Park ◽  
Barry Sleno ◽  
Albert M. Berghuis
Keyword(s):  
Active Site ◽  
Pathogenic Bacteria ◽  
Catalytic Mechanism ◽  
Three Dimensional ◽  
Resistance Mechanisms ◽  
Docking Studies ◽  
Macrolide Resistance ◽  
Flexible Docking ◽  
Sequence Identity ◽  
Substrate Spectrum

AbstractMacrolides are a class of antibiotics widely used in both medicine and agriculture. Unsurprisingly, as a consequence of their exensive usage a plethora of resistance mechanisms have been encountered in pathogenic bacteria. One of these resistance mechanisms entails the enzymatic cleavage of the macrolides’ macrolactone ring by erythromycin esterases (Eres). The most frequently identified Ere enzyme is EreA, which confers resistance to the majority of clinically used macrolides. Despite the role Eres play in macrolide resistance, research into this family enzymes has been sparse. Here, we report the first three-dimensional structures of an erythromycin esterase, EreC. EreC is an extremely close homologue of EreA, displaying more than 90% sequence identity. Two structures of this enzyme, in conjunction with in silico flexible docking studies and previously reported mutagenesis data allowed for the proposal of a detailed catalytic mechanism for the Ere family of enzymes, labeling them as metal-independent hydrolases. Also presented are substrate spectrum assays for different members of the Ere family. The results from these assays together with an examination of residue conservation for the macrolide binding site in Eres, suggests two distinct active site archetypes within the Ere enzyme family.

scholarly journals Designing, docking and molecular dynamics simulation studies of novel cloperastine analogues as anti-allergic agents: homology modeling and active site prediction for the human histamine H1 receptor

RSC Advances ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 4745-4754 ◽  
Author(s):  
Jayasimha Rayalu Daddam ◽  
Basha Sreenivasulu ◽  
Kotha Peddanna ◽  
Katike Umamahesh
Keyword(s):  
Three Dimensional ◽  
Docking Studies ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Dimensional Model ◽  
Three Dimensional Model ◽  
H1 Receptor ◽  
Histamine H1 Receptor ◽  
The Core ◽  
Human Histamine

The present study predicts a three-dimensional model for the histamine H1 receptor and the design of antihistamine inhibitors using cloperastine as the core molecule by docking studies.

Three-Dimensional Model for Virtual Surgical Simulation, during Complex Skull Base Surgery and Aneurysm Surgery

Skull Base ◽  
2008 ◽  
Vol 18 (S 01) ◽  
Author(s):  
Akio Morita ◽  
Toshikazu Kimura ◽  
Shigeo Sora ◽  
Kengo Nishimura ◽  
Hisayuki Sugiyama ◽  
...  
Keyword(s):  
Skull Base ◽  
Surgical Simulation ◽  
Skull Base Surgery ◽  
Three Dimensional ◽  
Aneurysm Surgery ◽  
Dimensional Model ◽  
Three Dimensional Model

Digitalization system of ancient architecture decoration art based on neural network and image features

2020 ◽  
pp. 1-12
Author(s):  
Wu Xin ◽  
Qiu Daping
Keyword(s):  
Neural Network ◽  
Construction Industry ◽  
Three Dimensional ◽  
Performance Testing ◽  
Image Features ◽  
Three Dimensional Model ◽  
Performance Effect ◽  
Data Process ◽  
And Performance ◽  
Construction Mode

The inheritance and innovation of ancient architecture decoration art is an important way for the development of the construction industry. The data process of traditional ancient architecture decoration art is relatively backward, which leads to the obvious distortion of the digitalization of ancient architecture decoration art. In order to improve the digital effect of ancient architecture decoration art, based on neural network, this paper combines the image features to construct a neural network-based ancient architecture decoration art data system model, and graphically expresses the static construction mode and dynamic construction process of the architecture group. Based on this, three-dimensional model reconstruction and scene simulation experiments of architecture groups are realized. In order to verify the performance effect of the system proposed in this paper, it is verified through simulation and performance testing, and data visualization is performed through statistical methods. The result of the study shows that the digitalization effect of the ancient architecture decoration art proposed in this paper is good.

Phonetic iconicity in the evaluative morphology of a sample of Indo-European, Niger-Congo and Austronesian languages

2010 ◽  
Vol 3 (2) ◽  
pp. 156-180 ◽  
Author(s):  
Renáta Gregová ◽  
Lívia Körtvélyessy ◽  
Július Zimmermann
Keyword(s):  
Three Dimensional ◽  
Sound Symbolism ◽  
Three Dimensional Model ◽  
Austronesian Languages ◽  
Place Of Articulation ◽  
European Languages ◽  
Phonetic Symbolism ◽  
The Individual ◽  
Core Vocabulary

Universals Archive (Universal #1926) indicates a universal tendency for sound symbolism in reference to the expression of diminutives and augmentatives. The research ( Štekauer et al. 2009 ) carried out on European languages has not proved the tendency at all. Therefore, our research was extended to cover three language families – Indo-European, Niger-Congo and Austronesian. A three-step analysis examining different aspects of phonetic symbolism was carried out on a core vocabulary of 35 lexical items. A research sample was selected out of 60 languages. The evaluative markers were analyzed according to both phonetic classification of vowels and consonants and Ultan's and Niewenhuis' conclusions on the dominance of palatal and post-alveolar consonants in diminutive markers. Finally, the data obtained in our sample languages was evaluated by means of a three-dimensional model illustrating the place of articulation of the individual segments.

3D reconstruction and calculation of surface area and volume of bell pepper

2007 ◽  
Vol 3 (1) ◽  
pp. 89-113
Author(s):  
Zoltán Gillay ◽  
László Fenyvesi
Keyword(s):  
3D Reconstruction ◽  
Surface Area ◽  
Three Dimensional ◽  
Reference Method ◽  
Bell Pepper ◽  
Three Dimensional Model ◽  
Acceptable Error ◽  
Volume Calculation ◽  
Bell Peppers ◽  
Area And Volume

There was a method developed that generates the three-dimensional model of not axisymmetric produce, based on an arbitrary number of photos. The model can serve as a basis for calculating the surface area and the volume of produce. The efficiency of the reconstruction was tested on bell peppers and artificial shapes. In case of bell peppers 3-dimensional reconstruction was created from 4 images rotated in 45° angle intervals. The surface area and the volume were estimated on the basis of the reconstructed area. Furthermore, a new and simple reference method was devised to give precise results for the surface area of bell pepper. The results show that this 3D reconstruction-based surface area and volume calculation method is suitable to determine the surface area and volume of definite bell peppers with an acceptable error.

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