scholarly journals The Influence of Palmatine Isolated from Berberis sibirica Radix on Pentylenetetrazole-Induced Seizures in Zebrafish

Cells ◽  
2020 ◽  
Vol 9 (5) ◽  
pp. 1233 ◽  
Author(s):  
Kinga Gawel ◽  
Wirginia Kukula-Koch ◽  
Dorota Nieoczym ◽  
Katarzyna Stepnik ◽  
Wietske van der Ent ◽  
...  
Keyword(s):  
Anticonvulsant Activity ◽  
Quantitative Structure Activity Relationship ◽  
Root Extract ◽  
Isoquinoline Alkaloids ◽  
Reference Compound ◽  
Structure Activity ◽  
Therapeutic Value ◽  
Epilepsy Models ◽  
Counter Current ◽  
First Time

Palmatine (PALM) and berberine (BERB) are widely identified isoquinoline alkaloids among the representatives of the Berberidaceae botanical family. The antiseizure activity of BERB was shown previously in experimental epilepsy models. We assessed the effect of PALM in a pentylenetetrazole (PTZ)-induced seizure assay in zebrafish, with BERB as an active reference compound. Both alkaloids were isolated from the methanolic root extract of Berberis sibirica by counter-current chromatography, and their ability to cross the blood–brain barrier was determined via quantitative structure–activity relationship assay. PALM exerted antiseizure activity, as confirmed by electroencephalographic analysis, and decreased c-fos and bdnf levels in PTZ-treated larvae. In a behavioral assay, PALM dose-dependently decreased PTZ-induced hyperlocomotion. The combination of PALM and BERB in ED16 doses revealed hyperadditive activity towards PTZ-induced hyperlocomotion. Notably, we have indicated that both alkaloids may exert their anticonvulsant activity through different mechanisms of action. Additionally, the combination of both alkaloids in a 1:2.17 ratio (PALM: BERB) mimicked the activity of the pure extract, which indicates that these two active compounds are responsible for its anticonvulsive activity. In conclusion, our study reveals for the first time the anticonvulsant activity of PALM and suggests the combination of PALM and BERB may have higher therapeutic value than separate usage of these compounds.

Quantitative structure–activity relationship study on prolonged anticonvulsant activity of terpene derivatives in pentylenetetrazole test

2021 ◽  
Vol 19 (1) ◽  
pp. 1193-1201
Author(s):  
Mariia Nesterkina ◽  
Viacheslav Muratov ◽  
Luidmyla Ognichenko ◽  
Iryna Kravchenko ◽  
Victor Kuz’min
Keyword(s):  
Oral Administration ◽  
Anticonvulsant Activity ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Structure Activity ◽  
Consensus Models ◽  
Qsar Models ◽  
Terpene Derivatives

Abstract Quantitative structure–activity relationship (QSAR) study has been conducted on 36 terpene derivatives with anticonvulsant activity in timed pentylenetetrazole (PTZ) infusion test. QSAR models for anticonvulsant activity prediction of hydrazones and esters of some monocyclic/bicyclic terpenoids were developed using simplex representation of molecular structure (SiRMS; informational field [IF]) approach based on the SiRMS and the IF of molecule. Four 2D partial least squares QSAR consensus models were developed with the coefficient of determination for test sets R test 2 > 0.62 {R}_{\text{test}}^{2}\gt 0.62 . Based on the established QSAR models, we found that carvone and verbenone cores possess the most significant contribution to antiseizure action examined on the model of PTZ-induced convulsions at 3 and 24 h after oral administration of terpene derivatives. Moreover, carbonyl and hydroxy group substitution in terpenoid molecules followed by hydrazones and esters formation leads to enhancement and prolongation of antiseizure action due to the contribution of additional molecular fragments. The presented QSAR models might be utilized to predict anticonvulsant effect among terpene derivatives for their oral administration against onset seizures.

Computational Approaches for the Design of Mosquito Repellent Chemicals

2020 ◽  
Vol 27 (1) ◽  
pp. 32-41 ◽  
Author(s):  
Subhash C. Basak ◽  
Apurba K. Bhattacharjee
Keyword(s):  
Computational Design ◽  
Quantitative Structure Activity Relationship ◽  
Computer Assisted ◽  
Quantitative Structure ◽  
Mosquito Repellent ◽  
Computational Approaches ◽  
Qsar Studies ◽  
Computer Assisted Design ◽  
Structure Activity ◽  
Mosquito Repellents

Background: In view of many current mosquito-borne diseases there is a need for the design of novel repellents. Objective: The objective of this article is to review the results of the researches carried out by the authors in the computer-assisted design of novel mosquito repellents. Methods: Two methods in the computational design of repellents have been discussed: a) Quantitative Structure Activity Relationship (QSAR) studies from a set of repellents structurally related to DEET using computed mathematical descriptors, and b) Pharmacophore based modeling for design and discovery of novel repellent compounds including virtual screening of compound databases and synthesis of novel analogues. Results: Effective QSARs could be developed using mathematical structural descriptors. The pharmacophore based method is an effective tool for the discovery of new repellent molecules. Conclusion: Results reviewed in this article show that both QSAR and pharmacophore based methods can be used to design novel repellent molecules.

Prediction of Lipophilicity of some Quinolone Derivatives by using Quantitative Structure- Activity Relationship

2019 ◽  
Vol 16 ◽  
Author(s):  
Meysam Shirmohammadi ◽  
Zakiyeh Bayat ◽  
Esmat Mohammadinasab
Keyword(s):  
Partition Coefficient ◽  
Principal Component ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Selection Methods ◽  
Qsar Study ◽  
Structure Activity ◽  
Descriptor Selection

: Quantitative structure activity relationship (QSAR) was used to study the partition coefficient of some quinolones and their derivatives. These molecules are broad-spectrum antibiotic pharmaceutics. First, data were divided into two categories of train and test (validation) sets using random selection method. Second, three approaches including stepwise selection (STS) (forward), genetic algorithm (GA), and simulated annealing (SA) were used to select the descriptors, with the aim of examining the effect feature selection methods. To find the relation between descriptors and partition coefficient, multiple linear regression (MLR), principal component regression (PCR) and partial least squares (PLS) were used. QSAR study showed that the both regression and descriptor selection methods have vital role in the results. Different statistical metrics showed that the MLR-SA approach with (r2=0.96, q2=0.91, pred_r2=0.95) gives the best outcome. The proposed expression by MLR-SA approach can be used in the better design of novel quinolones and their derivatives.

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