scholarly journals N,N′-Diphenyldithiomalonodiamide: Structural Features, Acidic Properties, and In Silico Estimation of Biological Activity

2021 ◽  
Vol 91 (11) ◽  
pp. 2136-2150
Author(s):  
A. E. Sinotsko ◽  
A. V. Bespalov ◽  
N. V. Pashchevskaya ◽  
V. V. Dotsenko ◽  
N. A. Aksenov ◽  
...  
Keyword(s):  
Biological Activity ◽  
In Silico ◽  
Structural Features ◽  
Acidic Properties

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 The structural features and biological activity of Candida spec. yeast mannans

1995 ◽  
Vol 11 (3-4) ◽  
pp. 88-95 ◽  
Author(s):  
A. G. Kovalenko ◽  
A. S. Shashkov ◽  
V. N. Vasiljev ◽  
T. A. Telegeeva
Keyword(s):  
Biological Activity ◽  
Structural Features

QSAR Analysis of Saquinavir Analogues (Peptidomimetics) as Potent HIV‐Protease Inhibitors

2012 ◽  
Vol 2 (3) ◽  
pp. 118-127
Author(s):  
Vandana Saini ◽  
Ajit Kumar
Keyword(s):  
Biological Activity ◽  
Quantitative Structure Activity Relationship ◽  
Structural Features ◽  
Partial Least Square ◽  
Least Square ◽  
Activity Prediction ◽  
Qsar Analysis ◽  
Qsar Studies ◽  
Physicochemical Descriptors ◽  
Qsar Models

The correlation of structural features with the biological activity has always played an important role in drug designing process. The present paper discussesthe 2D‐ and 3D‐ Quantitative structure activity relationship (QSAR) studies, performed on a series of compounds related to saquinavir, an established HIV‐protease inhibitor (PI). The analysis was done on structure based calculations using various methods of QSAR like multiple linear regression (MLR), k‐nearest neighbour (k‐NN) and partial least square (PLS), to establish QSAR models for biological activity prediction of unknown compounds. A total of 27 peptidomimetics (Saquinavir analogues) were used for the study and models were developed using a training set of 22 compounds and test set of 5 compounds. The r2 value of 0.959 and crossvalidated r2 (q2) of 0.926 was obtained when models were generated using physicochemical descriptors during 2D‐QSAR analysis. In case of 3D‐QSAR analysis, database alignment of all compounds was done by field fit of steric and electrostatic molecular fields. 3D‐QSAR models generated showed r2 of 0.81 when steric and electrostatic fields were considered as basis of model generation. The meaningful information obtained from the study can be used for the design of saquinavir analogues having better inhibitory activity for HIV‐protease. Also, the QSAR models generated can be very useful to predict the HIV‐PIs and also for virtual screening for identification of new lead molecules.

The diverse bioactivity of α-mangostin and its therapeutic implications

2021 ◽  
Vol 13 (19) ◽  
pp. 1679-1694
Author(s):  
Tejashri Chavan ◽  
Aaron Muth
Keyword(s):  
Biological Activity ◽  
Natural Product ◽  
Secondary Metabolite ◽  
Bacterial Growth ◽  
Biological Effects ◽  
Structural Features ◽  
Therapeutic Implications ◽  
Specific Disease ◽  
Disease States ◽  
Key Pathways

α-Mangostin is a xanthone natural product isolated as a secondary metabolite from the mangosteen tree. It has attracted a great deal of attention due to its wide-ranging effects on certain biological activity, such as apoptosis, tumorigenesis, proliferation, metastasis, inflammation, oxidation, bacterial growth and metabolism. This review focuses on the key pathways directly affected by α-mangostin and how this varies between disease states. Insight is also provided, where investigated, into the key structural features of α-mangostin that produce these biological effects. The review then sheds light on the utility of α-mangostin as a investigational tool for certain diseases and demonstrate how future derivatives may increase selectivity and potency for specific disease states.

Glyphaea brevis – In vitro antioxidant and in silico biological activity of major constituents and molecular docking analyses

2019 ◽  
Vol 59 ◽  
pp. 187-196 ◽  
Author(s):  
Janet Olayemi Olugbodi ◽  
Marius Belmondo Tincho ◽  
Oluwafemi O. Oguntibeju ◽  
Mary Tolulope Olaleye ◽  
Afolabi Clement Akinmoladun
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
In Silico
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