scholarly journals Molecular Modeling Of Novel Non-Steroidal Aromatase Inhibitors Containing 1,2,4-Triazole

2018 ◽  
Vol 13 (1) ◽  
pp. 290-307
Author(s):  
A.M. Andrianov ◽  
G.I. Nikolaev ◽  
I.A. Kashyn ◽  
Y.V. Kornoushenko ◽  
S.A. Usanov
Keyword(s):  
Molecular Modeling ◽  
Computer Aided Design ◽  
Modeling Tools ◽  
High Affinity ◽  
Quantum Chemistry Calculations ◽  
Coordinate Bond ◽  
Computer Aided ◽  
Steroidal Aromatase Inhibitors ◽  
Aided Design ◽  
Effective Drugs

Computer-aided design of the high-affinity inhibitors of aromatase based on 1,2,4-triasole derivatives was performed by molecular modeling tools. Potential biological activity of the designed compounds was evaluated by molecular docking and quantum chemistry calculations. As a result, nine hits that form a coordinate bond with the iron atom of the enzyme hem and effectively interact with its substrate-binding site were identified. Analysis of intermolecular interactions appearing in the structural complexes of these ligands with aromatase was carried out and the enthalpies of their formation were calculated. Based on the data obtained, the identified compounds were suggested to present good scaffolds for the development of novel effective drugs against breast cancer.

scholarly journals COMPUTER-AIDED DESIGN OF POTENTIAL AROMATASE INHIBITORS BASED ON 1,2,4-TRIAZOLE DERIVATIVES

2018 ◽  
Vol 62 (3) ◽  
pp. 281-292
Author(s):  
A. M. Andrianov ◽  
G. I. Nikolaev ◽  
I. A. Kashyn ◽  
Yu. V. Kornoushenko ◽  
S. A. Usanov
Keyword(s):  
Breast Cancer ◽  
Computer Aided Design ◽  
Modeling Tools ◽  
Triazole Derivatives ◽  
High Affinity ◽  
Quantum Chemistry Calculations ◽  
Coordinate Bond ◽  
Computer Aided ◽  
Aided Design ◽  
Effective Drugs

Computer-aided design of the high-affinity inhibitors of aromatase based on 1,2,4-triazole derivatives was performed by molecular modeling tools. The potential biological activity of the designed compounds was evaluated by molecular docking and quantum chemistry calculations. As a result, six hits that form a coordinate bond with an iron atom of an enzyme hem and effectively interact with its substrate-binding site were identified. The intermolecular interactions appearing in the structural complexes of these ligands with aromatase were analyzed and the enthalpies of their formation were calculated. Based on the data obtained, the identified compounds were suggested to present good scaffolds for the development of novel effective drugs against breast cancer.

scholarly journals Click chemistry and molecular modeling methods in computer-aided design and identification of potential HIV-1 inhibitors

2021 ◽  
Vol 65 (6) ◽  
pp. 680-691
Author(s):  
A. M. Andrianov ◽  
A. M. Yushkevich ◽  
I. P. Bosko ◽  
A. D. Karpenko ◽  
Yu. V. Kornoushenko ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Click Chemistry ◽  
Computer Aided Design ◽  
Integrated Approach ◽  
Viral Envelope ◽  
Fusion Inhibitors ◽  
Computer Aided ◽  
Host Cell Membranes ◽  
Aided Design ◽  
Hiv 1

An integrated approach including the click chemistry methodology, molecular docking, quantum mechanics, and molecular dynamics was used to perform the computer-aided design of potential HIV-1 inhibitors able to block the membrane- proximal external region (MPER) of HIV-1 gp41 that plays an important role in the fusion of the viral and host cell membranes. Evaluation of the binding efficiency of the designed compounds to the HIV-1 MPER peptide was performed using the methods of molecular modeling, resulting in nine chemical compounds that exhibit the high-affinity binding to this functionally important site of the trimeric “spike” of the viral envelope. The data obtained indicate that the identified compounds are promising for the development of novel antiviral drugs, HIV fusion inhibitors blocking the early stages of HIV infection.

scholarly journals A Pedagogical Methodology for Introducing CAD Modeling Tools and 3D Printing Technologies to Adult Trainees

2020 ◽  
Vol 318 ◽  
pp. 01032
Author(s):  
Maria Chatzikyrkou ◽  
Athanasios Manavis ◽  
Prodromos Minaoglou ◽  
Nikolaos Efkolidis
Keyword(s):  
3D Printing ◽  
Computer Aided Design ◽  
New Technologies ◽  
Core Competencies ◽  
Training Model ◽  
Theoretical Background ◽  
Learning Tools ◽  
Modeling Tools ◽  
Computer Aided ◽  
Aided Design

This paper presents a four-step training model based on pedagogical methodologies for introducing CAD (Computer-Aided Design) modelling tools and 3D printing technologies to adult trainees. Nowadays, 3D modeling techniques and 3D printing technologies are emerging core competencies due to the increasing popularity of STEAM education frameworks. The proposed training model has these four stages for trainees’ team: a) theoretical background of program based on traditional educational techniques, b) e-learning tools and parallel interaction with the trainer, c) micro-teaching frameworks and case studies and d) brief questionnaires with motivation and satisfaction criteria completed by the trainees. The present paper attempts to identify the pleasure and satisfaction of participating in New Technologies Education through CAD (Computer-Aided Design) modelling tools and 3D printing technologies program.

Creative Exploration of Scaled Product Family 3D Models Using Gesture Based Conceptual Computer Aided Design (C-CAD) Tool

2013 ◽  
Author(s):  
Prakhar Jaiswal ◽  
Anurag Baburao Bajad ◽  
Vishwas Grama Nanjundaswamy ◽  
Anoop Verma ◽  
Rahul Rai
Keyword(s):  
Computer Aided Design ◽  
3D Model ◽  
Product Family ◽  
3D Models ◽  
Product Family Design ◽  
Modeling Tools ◽  
Design Exploration ◽  
Computer Aided ◽  
Aided Design ◽  
Family Models

The concepts of scale and platform based product family are being used by many companies to meet the customization needs of customers. Research in the area of product family design predominantly focuses on optimization frameworks. There is a lack of creative conceptual computer-aided 3D modeling tools for product family design exploration. In this paper, a gesture-based conceptual computer-aided design (C-CAD) exploration tool for scaled 3D product family models is presented. The proposed gesture-based C-CAD allows for easy, natural, and intuitive modification of 3D objects to create scaled 3D product family models. The input 3D model for conceptual design exploration purposes are obtained in two ways: (a) 3D model is generated by scanning an existing product using depth sensing (RGB-D) camera, and (b) 3D models available in large online repository such as Google Warehouse and TurboSquid are used as-is. Hand gestures recognized using the DepthSense® 311 (RGB-D) camera from SoftKinetic® are used in conjunction with Principal Component Analysis (PCA) based geometric algorithms to enable the interactive scaling of inputted 3D models. The efficacy of the proposed method is demonstrated through multiple example problems. The proposed method of 3D model exploration is most useful for product designs that are scaled variants.

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