Molecular structure, spectral and thermal properties and in silico biological activity of new bis-phthalimidopropylalkylammonium conjugates of bile acids

2021 ◽  
pp. 130814
Author(s):  
Tomasz Pospieszny ◽  
Hanna Koenig ◽  
Iwona Kowalczyk ◽  
Bogumił Brycki
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Thermal Properties ◽  
Bile Acids ◽  
In Silico

scholarly journals Interaction mechanism of aloe-emodin with trypsin: molecular structure–affinity relationship and effect on biological activities

RSC Advances ◽  
2020 ◽  
Vol 10 (35) ◽  
pp. 20862-20871
Author(s):  
Guoyan Ren ◽  
He Sun ◽  
Gen Li ◽  
Jinling Fan ◽  
Lin Du ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Biological Activities ◽  
Interaction Mechanism ◽  
Mechanism Of Interaction ◽  
Development And Utilization ◽  
Aloe Emodin

The mechanism of interaction between AE and trypsin was studied firstly. The biological activity of both decreased after the interaction. These results provide a basis for the development and utilization of AE.

Morita–Baylis–Hillman adducts derived from thymol: synthesis, in silico studies and biological activity against Giardia lamblia

2021 ◽  
Author(s):  
Francisco J. S. Xavier ◽  
Andressa B. Lira ◽  
Gabriel C. Verissimo ◽  
Fernanda S. de S. Saraiva ◽  
Abrahão A. de Oliveira Filho ◽  
...  
Keyword(s):  
Biological Activity ◽  
Giardia Lamblia ◽  
In Silico ◽  
In Silico Studies

scholarly journals Functionalized aromatic esters of the Amaryllidaceae alkaloid haemanthamine and their in vitro and in silico biological activity connected to Alzheimer’s disease

2020 ◽  
Vol 100 ◽  
pp. 103928
Author(s):  
Rozálie Peřinová ◽  
Negar Maafi ◽  
Jan Korábečný ◽  
Eliška Kohelová ◽  
Angela De Simone ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Biological Activity ◽  
In Silico ◽  
Aromatic Esters

scholarly journals Synthesis and Prognosis of Anti-inflammatory Activity of 2-substituted 5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4(3h)-one

2021 ◽  
Vol 7 (12) ◽  
pp. 25-33
Author(s):  
A. Chiriapkin ◽  
I. Kodonidi ◽  
A. Ivchenko ◽  
L. Smirnova
Keyword(s):  
Acetic Acid ◽  
Biological Activity ◽  
Dimethyl Sulfoxide ◽  
In Silico ◽  
Glacial Acetic Acid ◽  
Inflammatory Activity ◽  
Modified Method ◽  
Anti Inflammatory ◽  
Catalytic Addition ◽  
Derivatives Of

The article presents a modified method for the synthesis of 2-substituted 5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4(3H)-one and the predict of their anti-inflammatory activity. The proposed method for obtaining tetrahydrothienopyrimidine derivatives is preparatively effective and simple. Their synthesis was carried out by heterocyclization of azomethine derivatives of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide in the medium of glacial acetic acid with the catalytic addition of dimethyl sulfoxide. Preliminary prognosis of anti-inflammatory activity in silico method allowed us to identify the most promising compounds. Of these, the 4b structure containing a 2-hydroxyphenyl fragment in the second position of pyrimidine-4(3H)-one may be of the greatest interest. It seems appropriate to further study the spectrum of biological activity of the studied compounds.

scholarly journals (3E)-5-Chloro-3-(2-phenylhydrazinylidene)-1H-indol-2(3H)-one

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
Viviane C. D. Bittencourt ◽  
Roberta M. F. C. Almeida ◽  
Adailton J. Bortoluzzi ◽  
Vanessa C. Gervini ◽  
Adriano Bof de Oliveira
Keyword(s):  
Molecular Structure ◽  
Free Energy ◽  
Title Compound ◽  
In Silico ◽  
Intramolecular Interaction ◽  
Compound C ◽  
Centroid Distance ◽  
The Ideal

The reaction between 5-cholroisatin and phenylhydrazine yields the title compound, C14H10ClN3O. The molecular structure deviates slightly from the ideal planarity, with an r.m.s. deviation of 0.1372 (12) Å for the non-H atoms. An N—H...O intramolecular interaction is observed, which supports anEconformation with respect to the C=N bond. In the crystal, molecules are linked by a pair of N—H...O interactions into an inversion dimer. The dimers are linked by weak C—H...Cl interactions, formng a tape structure along [101]. The tapes are also linked through a weak π–π interaction [centroid–centroid distance = 3.5773 (8) Å] into a layer parallel to (-111). Anin silicoevaluation of the title compound with a topoisomerase enzyme was performed and the global free energy of −26.59 kJ mol−1was found.

Molecular Structure and Smectic Properties: Thermal Properties of Some Liquid Crystals Having a Nitro Group at the Terminal Position

1991 ◽  
Vol 201 (1) ◽  
pp. 95-113 ◽  
Author(s):  
Yoshiaki Sakurai ◽  
Shunsuke Takenaka ◽  
Hisanori Sugiura ◽  
Shigekazu Kusabayashi ◽  
Yasuo Nishihata ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Thermal Properties ◽  
Liquid Crystals ◽  
Nitro Group ◽  
Terminal Position
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