scholarly journals Prediction of the biological activity of N-vinyl-3 (5)-methylpyrazole and polymers based on it

2021 ◽  
pp. 15-17
Author(s):  
N. A. Lavrov ◽  
K. O. Samoylova
Keyword(s):  
Biological Activity ◽  
Web Resource ◽  
Pass Online ◽  
Online Web

The results of studies on the prediction of the biological activity of N-vinyl-3(5)-methylpyrazole (VMP) using the PASS Online web resource and the CurveExpert program are presented. The possibility of evaluating the biological activity of VMP polymers is shown. It is established that the monomer and polymers based on VMP have their own biological activity.

Prediction of the Biological Activity Spectra of Organic Compounds Using the Pass Online Web Resource

2014 ◽  
Vol 50 (3) ◽  
pp. 444-457 ◽  
Author(s):  
D. A. Filimonov ◽  
A. A. Lagunin ◽  
T. A. Gloriozova ◽  
A. V. Rudik ◽  
D. S. Druzhilovskii ◽  
...  
Keyword(s):  
Biological Activity ◽  
Organic Compounds ◽  
Web Resource ◽  
Pass Online ◽  
Online Web

PREDICTION OF BIOLOGICAL ACTIVITY AND SYNTHESIS OF AZOMETHINE DERIVATIVES OF 2-AMINO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

2020 ◽  
Author(s):  
Алексей Сергеевич Чиряпкин ◽  
Иван Панайотович Кодониди ◽  
Александр Владимирович Ивченко ◽  
Лариса Ивановна Щербакова ◽  
Александр Алексеевич Глушко
Keyword(s):  
Biological Activity ◽  
Computer Prediction ◽  
Web Resource ◽  
Pass Online ◽  
Derivatives Of ◽  
The Web

В статье представлены результаты компьютерного прогноза биологи-ческой активности азаметинов 2-амино-4,5,6,7-тетрагидро-1-бензотиофен-3-карбоксамида в веб-ресурсе PASS Online. Согласно им моделируемые соединения обладают выраженной противораковой и антимикобактериальной активностями. Затем был осуществлен синтез исследуемых соединений. The article presents the results of computer prediction of the biological activity of azomethines of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide in the web resource PASS Online. According to them, the modeled compounds have pronounced anticancer and antimycobacterial activities. Then the synthesis of the studied compounds was carried out.

scholarly journals NUCLEOPHILIC SUBSTITUTION OF NITRO GROUP IN 1-METHYL- 5-NITRO-1,2,4-TRIAZOLE BY DIAMINOGLYOXIME

2021 ◽  
pp. 95-100
Author(s):  
И.А. Крупнова ◽  
Г.Т. Суханов ◽  
К.К. Босов ◽  
А.Г. Суханова ◽  
Ю.В. Филиппова ◽  
...  
Keyword(s):  
Nitro Group ◽  
Single Molecule ◽  
Bioactive Compound ◽  
Reaction Products ◽  
Subsequent Reaction ◽  
Web Resource ◽  
Competitive Reactions ◽  
Pharmaceutical Substances ◽  
Pass Online ◽  
Online Web

Изучен процесс взаимодействия 1-метил-5-нитро-1,2,4-триазола с многоцентровым бифункциональным О-нуклеофилом – диаминоглиоксимом. Показано, что исходный субстрат вступает в реакцию SNipso-замещения нитрогруппы с гидроксильными группами О-нуклеофила с образованием биологически активного соединения, объединяющего в единой молекуле фармакофорные фрагменты различного типа – 1,2,4-триазоловые гетероциклы и NH2-группы. Процесс сопровождается конкурентными реакциями образования триазолона и продукта его дальнейшего взаимодействия с исходным субстратом. С помощью веб-ресурса PASS Online осуществлен компьютерный скрининг, показано, что исходный субстрат и продукты реакции могут выступать потенциальными фармацевтическими субстанциями. The reaction between 1-methyl-5-nitro-1,2,4-triazome and a concerted bifunctional О-nucleophile – diaminoglyoxime was explored herein. The starting substrate was shown to engage into the SNipso-substitution of the nitro group by the О-nucleophile hydroxyls to furnish a bioactive compound whose single molecule combines different-type pharmacophoric moieties – 1,2,4-triazole heterocycles and NH2groups. The process came amid competitive reactions to form triazolone and a product from its subsequent reaction with the starting substrate. The PASS Online web-resource was used to perform computer-aided screening, demonstrating that the starting substrate and the reaction products can serve as potential pharmaceutical substances.

Synthesis of thiosulphonate and amino acid derivatives of benzochinone and predicted screening of their biological activity

2021 ◽  
Vol 4 (2) ◽  
pp. 40-46
Author(s):  
N. Y. Monka ◽  
◽  
L. R. Zhurakhivska ◽  
M. S. Kurka ◽  
G. B. Shiуan ◽  
...  
Keyword(s):  
Biological Activity ◽  
Amino Acid ◽  
Experimental Studies ◽  
Physicochemical Characteristics ◽  
Biologically Active ◽  
Amino Acid Derivatives ◽  
Online Resource ◽  
Methods Of Synthesis ◽  
Pass Online

Quinoid derivatives are attractive not only as interesting synthons for synthesis, but also as potential biologically active substances, so it is important to modify the compounds of the quinone series with different pharmacoform fragments. In this work, the structural design of chlorine and bromanyl disulfur-containing fragments, namely thiosulfonate, and chloranyl – a fragment of 4- aminobutanoic acid. Methods of synthesis were developed and physicochemical characteristics of thiosulfonate and amino acid derivatives were studied: 2,5-bis (thiosulfonate) -3,6-halogen -1,4- benzoquinones and 2,5-bis (3-carboxypropylamino) -3,6 - dichlorobenzoquinone. The prospects for the design of chlorine and bromanyl thiosulfonate fragments and chloranyl fragment of 4- aminobutanoic acid are confirmed by the results of predicting the biological activity of 5 a, b, 6 a, b, 7 using the online resource PASS Online. In particular, the substance 6a obtained by us is promising in terms of research on Antiviral (Picornavirus). The obtained results of predicted cytotoxicity screening indicate the feasibility of conducting experimental studies by in vitro methods on anticancer activity against cancer cell lines of hematopoietic and lymphoid tissue, lungs, skin, ovaries, blood, breast, kidney, colon, brain.

scholarly journals COMPUTER PROGNOSIS OF BIOLOGICAL ACTIVITY FOR A NUMBER OF NEW 7-R-8-SUBSTITUTED-1,3-DIMETHYL-XANTHINE

2016 ◽  
Vol 9 (6) ◽  
pp. 91
Author(s):  
Dmytro Korobko ◽  
Liliya Logoyda ◽  
Ihor Markiv ◽  
Ihor Berdey
Keyword(s):  
Biological Activity ◽  
Active Pharmaceutical Ingredients ◽  
Urgent Problem ◽  
Pharmaceutical Ingredients ◽  
Web Resource ◽  
Medical Chemistry ◽  
Virtual Analysis ◽  
Area Of Study ◽  
Synthetic Origin

AbstractCreation of new potential active pharmaceutical ingredients of synthetic origin is an urgent problem of modern medical chemistry. With this purpose was obtained a number of original 7,8-disubstituted theophylline, and some molecular and pharmacological descriptors are calculated using public Web-resource Chemicalize.org. There was shown the influence of respective substituents in 7 and 8 positions of molecules of synthesized substances on druglike and was confirmed the prospects of chosen area of study. Keywords: virtual analysis, 7,8-disubstituted 1,3-dimethylxanthine, druglike, Ghosh, Maggie and Weber filters. 

scholarly journals COMPUTER PREDICTION AND SYNTHESIS OF NEW OXAZOLES BASED ON AN 8-THIOSUBSTITUTED 1,3,7-TRIMETHYLXANTHINE SKELETON

2018 ◽  
Vol 6 ◽  
pp. 1211-1217
Author(s):  
Alexander Zlatkov ◽  
Javor Mitkov ◽  
Maya Georgieva
Keyword(s):  
Acetic Acid ◽  
Biological Activity ◽  
Web Application ◽  
Experimental Testing ◽  
Biological Effects ◽  
Acid Media ◽  
Computer Prediction ◽  
Synthesis Conditions ◽  
Wide Range ◽  
Pass Online

The synthesis of new oxazole derivatives was carried out under Davidson synthesis conditions from O-acylacyloins with an 8-thiosubstituted 1,3,7-trimethylxanthine skeleton and ammonium acetate in a 1:10 ratio in glacial acetic acid media. The starting O-acylacyloins were obtained as products from the interaction of the sodium salt of 2-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylthio)acetic acid and a-haloketones. The structures of the new compounds were proven by microanalyses and spectral data. The PASS online web application was used to predict the biological activity spectra of the obtained derivatives and to determine the most promising biological effects for further experimental testing. Thus, it has been shown that the synthesized compounds are a promising class for the creation of substances with a wide range of biological activity. The substrate/metabolite specificity of the tested compounds was also predicted using SMP web-service. The studied compounds were considered to perform most probably with CYP2 substrate activity.

scholarly journals Predictability study of the pharmacodynamic properties of drugs in silico by the example of comparing data on the naphazoline clinical use and the results of computer modeling

2020 ◽  
Vol 22 (2) ◽  
pp. 171-176
Author(s):  
V. S. Ivanov ◽  
A. B. Seleznev ◽  
E. V. Ivchenko ◽  
D. V. Cherkashin ◽  
G. G. Kutelev ◽  
...  
Keyword(s):  
Biological Activity ◽  
Side Effects ◽  
In Silico ◽  
Gene Expression Regulation ◽  
Left Ventricular ◽  
The Body ◽  
Pharmacological Properties ◽  
Clinical Use ◽  
Web Resource ◽  
High Degree

The forecast of naphazoline pharmacological properties has been made using the PASS computer program and the ADVER-Pred web resource of the Way2Drug information and computing platform. Biological activity, mechanisms of action, toxic and side effects, as well as other types of activity of the studied drug associated with interaction with antitargets, metabolism and gene expression regulation have been determined. The results of the naphazoline pharmacological properties forecast obtained in silico have been compared with the information available in the literature about its systemic effects in clinical use and poisoning.It has been established that the studied chemical compound has a very wide spectrum of action, which is primarily associated with the stimulation of adrenoreceptors and imidazoline receptors located in many organs and tissues of the body. At the same time, other mechanisms of naphazoline action forecasted in silico allow us to determine possible directions for further research of its clinical use. Among the toxic and side effects, along with such known adverse events as effect on the central nervous system and arterial hypertension, in the clinical use of naphazoline special attention should be paid to the cardio-, hepato- and nephrotoxic effects forecasted with a high degree of probability. The prominent toxic effect of naphazoline can cause the occurrence of life- threatening conditions - acute cerebrovascular disorder, myocardial infarction, cardiac rhythm disorders, acute left ventricular failure. The obtained data confirm that the use of modern computer methods that provide an assessment of biological activity based on the drug-like compound graphic formula allows us to obtain a forecast with a high degree of confidence for both new pharmacological substances and for drugs approved for clinical use in order to clarify their pharmacological properties.

scholarly journals Targeted Synthesis and Analysis of Biologically Active Azomethine Derivatives of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2021 ◽  
Vol 10 (2) ◽  
pp. 25-31
Author(s):  
A. S. Chiriapkin ◽  
I. P. Kodonidi ◽  
M. V. Larsky
Keyword(s):  
Biological Activity ◽  
Condensation Reaction ◽  
Spectral Characteristics ◽  
Biologically Active ◽  
Pharmacological Properties ◽  
Synthesis Conditions ◽  
Web Resource ◽  
Pharmacologically Active ◽  
Leading Compounds ◽  
Derivatives Of

Introduction. Azomethine derivatives of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide are acyclic precursors of biologically active compounds derived from 5,6,7,8-tetrahydro-3H-benzoteopheno[2,3-d]pyrimidine-4-one. Examples of these groups of compounds with different pharmacological properties are given in the literature, but their cytostatic effect is mainly described. These data and the preparative availability allow us to judge the prospects for further study and molecular design in a number of azomethine derivatives of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide. Optimization of methods for the synthesis and analysis of substances of this series and the identification of structure-activity relationship are of considerable interest for medical chemistry and pharmaceutical science. The resulting leading compounds will allow us to further develop laboratory requirements for the synthesis of an active pharmaceutical substance.Aim. To make a predict, optimize the synthesis conditions and develop a method for high performance liquid chromatography (HPLC) analysis of pharmacologically active azomethine derivatives of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.Materials and methods. The prediction of biological activity was carried out through the web resource PASS Online. The synthesis of the target azomethines was carried out by the interaction of aromatic aldehydes with 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide in an ethanol. The reaction was monitored by thin-layer chromatography (TLC). The determination of related impurities was done by HPLC. The analysis was carried out under the conditions of isocratic elution with a mobile phase of acetonitrile – water (70:30).Results and discussion. The results of the prediction of the biological activity of the constructed structures suggest the manifestation of cytostatic, antitubercular and anti-inflammatory activity characteristic of all target azomethines. The analysis of the reactivity revealed the influence of substituents of aldehydes contained in the aromatic core on the completeness of the condensation reaction. The spectral characteristics clearly confirmed the structure of the products, and the HPLC results showed the purity of the obtained substances, which is more than 95 %.Conclusion. As a result of the conducted studies, the structure of promising azomethine derivatives of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide was justified and the method of their synthesis and analysis by HPLC was optimized. In the future, the results of the research will allow us to identify the leading compounds with the specified pharmacological properties.

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