Exploration of a library of triazolothiadiazole and triazolothiadiazine compounds as a highly potent and selective family of cholinesterase and monoamine oxidase inhibitors: design, synthesis, X-ray diffraction analysis and molecular docking studies

RSC Advances ◽  
2015 ◽  
Vol 5 (27) ◽  
pp. 21249-21267 ◽  
Author(s):  
Imtiaz Khan ◽  
Syeda Mahwish Bakht ◽  
Aliya Ibrar ◽  
Saba Abbas ◽  
Shahid Hameed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Monoamine Oxidase ◽  
Organic Molecules ◽  
Docking Studies ◽  
X Ray Diffraction ◽  
High Demand ◽  
Design Synthesis ◽  
Small Organic Molecules ◽  
X Ray

There is a high demand for the collection of small organic molecules (especially N-heterocycles) with diversity and complexity in the process of drug discovery.

Design, Synthesis and Docking Studies of Some Novel Fluoroquinolone Compounds with Antibacterial Activity

2018 ◽  
Vol 69 (4) ◽  
pp. 815-822 ◽  
Author(s):  
Lucia Pintilie ◽  
Amalia Stefaniu ◽  
Alina Ioana Nicu ◽  
Maria Maganu ◽  
Miron Teodor Caproiu
Keyword(s):  
Antimicrobial Activity ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Drug Discovery ◽  
Elemental Analysis ◽  
Docking Studies ◽  
Receptor Protein ◽  
Chemical Methods ◽  
Design Synthesis ◽  
Gram Negative

A new series of fluoroquinolone compounds have been obtained by Gould-Jacobs method. The compounds have been characterized by physic-chemical methods (elemental analysis, FTIR, NMR, UV-Vis) and by antimicrobial activity against Gram-positive and Gram-negative microorganisms. For the synthesized compounds have been performed calculations of characteristics and molecular properties, using Spartan�14 Software from Wavefunction, Inc. Irvine, CA. and molecular docking studies using CLC Drug Discovery Workbench 2.4 software, to identify and visualize the most likely interaction ligand (fluoroquinolone) with the receptor protein.

scholarly journals Crystal structure and molecular docking studies of new pyrazole-4-carboxamides

2019 ◽  
Vol 25 (1) ◽  
pp. 66-72 ◽  
Author(s):  
Li Qiao ◽  
Peng-Peng Cai ◽  
Zhong-Hua Shen ◽  
Hong-Ke Wu ◽  
Cheng-Xia Tan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Botrytis Cinerea ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Active Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Docking Studies ◽  
H Nmr

AbstractTwo pyrazol-4-carboxamides, 3-(difluoromethyl)-N-(mesitylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxa-mide (7a) and 3-(difluoromethyl)-N-((3,5-dimethylphenyl) carbamoyl)-1-methyl-1H-pyrazole-4-carboxamide (7b) were synthesized and their structures were confirmed by the aid of 1H NMR and HRMS analyses. The structure of the pyrazole-4-carboxamide, 7a was also determined by X-ray diffraction. The preliminary activity results demonstrate that these two compounds exhibit good inhibitory activity against Botrytis cinerea. Further docking results indicated that the key active group is difluoromethyl pyrazole moiety.

Quantitative Crystal Structure Analysis In The Electron Microscope

1987 ◽  
Vol 45 ◽  
pp. 434-437
Author(s):  
Douglas L. Dorset
Keyword(s):  
Electron Microscope ◽  
Structure Analysis ◽  
Organic Molecules ◽  
Analytical Techniques ◽  
Crystal Structure Analysis ◽  
Linear Polymers ◽  
X Ray Diffraction ◽  
Electron Crystallography ◽  
Small Organic Molecules ◽  
X Ray

Electron crystallography is a term which has emerged in the past few years to describe the quantitative structure analysis of microcrystalline preparations in the electron microscope. The field represents the confluence of two techniques, i.e. the ultramicroscopic capabilities of the electron microscope coupled with analytical techniques long in use by X-ray crystallographers. In the area of organic materials, the most visible success of the technique to date has been in the structure analysis of thin protein microcrystals typically to ca20 Å resolution but sometimes out to e.g. 7 Å and, in this field, there has been considerable effort by an increasing number of laboratories.Although the electron crystallography of small organic molecules and linear polymers has a much longer history than the application to globular proteins, one cannot cite an overwhelming enthusiasm for this technique, despite its promise as a probe for molecules which are not easily crystallized to sample sizes useful for single crystal X-ray diffraction measurements.

scholarly journals Modeling and Molecular Dyanamics Simulations Study of Enol-carbonates and their Derivatives

2018 ◽  
Vol 19 (2) ◽  
pp. 139-148
Author(s):  
Miljan Bigovic ◽  
Luka Filipovic ◽  
Zarko Zecevic ◽  
Bozo Krstajic
Keyword(s):  
Carbonyl Compounds ◽  
Organic Molecules ◽  
X Ray Diffraction ◽  
Dynamic Simulations ◽  
Small Organic Molecules ◽  
X Ray ◽  
Software Packages ◽  
Vis Spectroscopy ◽  
Barbier Reaction ◽  
Final Confirmation

In view of the fact that the mechanisms of the interaction of organic molecules with the properties of the drug occur in most cases by their binding to the receptors (proteins), we wanted to examine the interactions of small organic molecules that we synthesized and certain proteins. In this paper the comparison between molecules, modeled by different software packages, and experimental results is performed. The series of new molecules are synthesized using Barbier reaction of allylation of carbonyl compounds with 4-(bromomethyl)-1,3-dioxol-2-one as a highly fictionalized allylic synthon. Their structure was determined by spectroscopic methods (NMR-, IR- and UV/VIS-spectroscopy and MS-spectrometry), while for three individual molecules analysis of x-ray diffraction (X-ray analysis) was also performed, which gave the final confirmation of the exact arrangement of all atoms in the space. The molecules are represented in standard chemical format, visualized and prepared for simulations. In order to obtain datasets that further can be used to examine and analyze interactions with well-known proteins, molecular dynamic simulations are performed. The purpose of this research was to present that using powerful computer infrastructure and appropriate software tools, an accurate molecule models can be created.

scholarly journals Design, Synthesis and Molecular Docking of some Oxazolidinone Compounds

2018 ◽  
Vol 69 (11) ◽  
pp. 2981-2986
Author(s):  
Lucia Pintilie ◽  
Amalia Stefaniu ◽  
Alina Ioana Nicu ◽  
Catalina Negut ◽  
Constantin Tanase ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Drug Discovery ◽  
Docking Studies ◽  
Molecular Properties ◽  
Receptor Protein ◽  
Chemical Methods ◽  
Design Synthesis ◽  
Physico Chemical

A series of oxazolidinone compounds have been obtained and characterized by physico-chemical methods and antimicrobial activity against Staphylococcus Aureus ATCC 6538. For the synthesized compounds have been performed calculations of characteristics and molecular properties, using Spartan 14 Software from Wavefunction, Inc. Irvine, CA. and molecular docking studies using CLC Drug Discovery Workbench 2.4 software, to identify and visualize the most likely interaction ligand (oxazolidinone derivatives) with the receptor protein.

scholarly journals C-demethylation and 1, 2-amino shift in (E)-2-(1-(3-aminophenyl) ethylidene)hydrazinecarboxamide to (E)-2-(2-aminobenzylidene)hydrazinecarboxamide and their applications

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
M. Sennappan ◽  
Sinosh Skariyachan ◽  
Praveen B. Managutti ◽  
Shubha Shridhar Gunaga
Keyword(s):  
Molecular Docking ◽  
Bathochromic Shift ◽  
Docking Studies ◽  
Single Step ◽  
X Ray Diffraction ◽  
Binding Studies ◽  
X Ray ◽  
Analytical Technique ◽  
Dna Binding Studies ◽  
Experimental Values

AbstractA Novel (E)-2-(1-(3-aminophenyl)ethylidene)hydrazinecarboxamide 1 was synthesized by traditional method and converted to (E)-2-(2-aminobenzylidene)hydrazinecarboxamide 2 by single step in DMSO at room temperature. Synthesized compound 1 was analysed by spectroscopy (NMR and LC–MS) techniques and molecule 2 was characterized using single crystal X-ray diffraction and spectroscopy (NMR and GC–MS) techniques. These analytical technique results revealed that, C-demethylation and 1, 2 amino shift in phenyl ring of compound 1 gives molecule 2. DNA binding studies of compounds 1 and 2 was carried out by electronic absorption spectroscopy. This result revealed that, compounds 1 and 2 showed hyperchromism with bathochromic shift. Anticancer activity of compounds 1 and 2 is carried out by molecular docking with five receptors.Computer aided virtual screening demonstrated that the synthesized molecules possess ideal drug likeliness, pharmacokinetics features, toxicity profile for structure based drug discovery. The molecular docking studies revealed that the synthesized molecules are significant binding with the five selected cancer receptors with minimum binding energy (kcal/mol), number of hydrogen bonds, weak interaction, docking score and cluster RMS. The docking studies also suggested that the molecules showed interactions with DNA and the theoretical values of the binding are comparable with that of the experimental values. Hirshfeld surface analysis was used to analyze and quantify the intermolecular interactions in the crystal structure of compound 2.

scholarly journals Design, Synthesis, Single X-Ray Crystal Structure, DFT and Molecular Docking Studies of Novel Clip Type-Pyridyltetrazole Analogues

2018 ◽  
Vol 30 (2) ◽  
pp. 333-342
Author(s):  
M. Surendra Babu ◽  
K. Santhosh Reddy ◽  
Kalyan Sundar Ghosh ◽  
Bijaya Ketan Sahoo ◽  
Ch. Himasekar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Docking Studies ◽  
Design Synthesis ◽  
X Ray ◽  
Molecular Docking Studies

In situ wide angle X-ray diffraction of vapor-deposited glasses of small organic molecules

2013 ◽  
Author(s):  
K. Fukasawa ◽  
T. Takahashi ◽  
T. Matsunami ◽  
H. Nakayama ◽  
K. Ishii
Keyword(s):  
Organic Molecules ◽  
Wide Angle ◽  
X Ray Diffraction ◽  
Small Organic Molecules ◽  
X Ray
Sign in / Sign up

Export Citation Format

Share Document