Chemical characterization and biological activity data for a novel indirubin derivative, LDD-1819

Background: Pharmacological and physicochemical classification of bases’ selected analogues of nucleic acids is proposed in the study. Objective: Structural parameters received by the PCM (Polarizable Continuum Model) with several types of calculation methods for the structures in vacuo and in the aquatic environment together with the huge set of extra molecular descriptors obtained by the professional software and literature values of biological activity were used to search the relationships. Methods: Principal Component Analysis (PCA) together with Factor Analysis (FA) and Multiple Linear Regressions (MLR) as the types of the chemometric approach based on semi-empirical ab initio molecular modeling studies were performed. Results: The equations with statistically significant descriptors were proposed to demonstrate both the common and differentiating characteristics of the bases' analogues of nucleic acids based on the quantum chemical calculations and biological activity data. Conclusion: The obtained QSAR models can be used for predicting and explaining the activity of studied molecules.

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Expanding the chemical information science gateway

F1000Research ◽

10.12688/f1000research.12772.1 ◽

2017 ◽

Vol 6 ◽

pp. 1764 ◽

Cited By ~ 1

Author(s):

Jürgen Bajorath

Keyword(s):

Biological Activity ◽

Chemical Structure ◽

Information Science ◽

Open Science ◽

Chemical Information ◽

High Quality ◽

Activity Data ◽

Science Gateway ◽

Interdisciplinary Field ◽

Scientific Environment

Broadly defined, chemical information science (CIS) covers chemical structure and data analysis including biological activity data as well as processing, organization, and retrieval of any form of chemical information. The CIS Gateway (CISG) of F1000Research was created to communicate research involving the entire spectrum of chemical information, including chem(o)informatics. CISG provides a forum for high-quality publications and a meaningful alternative to conventional journals. This gateway is supported by leading experts in the field recognizing the need for open science and a flexible publication platform enabling off-the-beaten path contributions. This editorial aims to further rationalize the scope of CISG, position it within its scientific environment, and open it up to a wider audience. Chemical information science is an interdisciplinary field with high potential to interface with experimental work.

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Isolation and Chemical Characterization of Components with Biological Activity Extracted fromAzadirachta indicaandMelia azedarach

ACS Symposium Series - Emerging Trends in Dietary Components for Preventing and Combating Disease ◽

10.1021/bk-2012-1093.ch004 ◽

2012 ◽

pp. 51-77 ◽

Cited By ~ 1

Author(s):

P. Caboni ◽

N. G. Ntalli ◽

C. E. Bueno ◽

L. E. Alchè

Keyword(s):

Biological Activity ◽

Chemical Characterization

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Synthesis and Properties of Methyl-, Formyl- and Amino-Diazaphenanthrene

Australian Journal of Chemistry ◽

10.1071/ch9942129 ◽

1994 ◽

Vol 47 (11) ◽

pp. 2129 ◽

Cited By ~ 27

Author(s):

L Chrzastek ◽

B Mianowska ◽

W Sliwa

Keyword(s):

Biological Activity ◽

Activity Data ◽

Amino Derivatives ◽

Derivatives Of

Methyl, formyl and amino derivatives of the isomeric benzo [c][1,5] naphthyridine and benzo [f][1,7] naphthyridine have been obtained, and their structures confirmed by 1H n.m.r. spectroscopy. Biological activity data (MIC) for some methyl and formyl derivatives are presented.

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Parallelism of Chemicostructural Properties between Filgrastim Originator and Three of Its Biosimilar Drugs

Journal of Chemistry ◽

10.1155/2019/2751461 ◽

2019 ◽

Vol 2019 ◽

pp. 1-15 ◽

Cited By ~ 2

Author(s):

Alessandra Gianoncelli ◽

Michela Bertuzzi ◽

Michela Guarienti ◽

Sara Vezzoli ◽

Sara Anna Bonini ◽

...

Keyword(s):

Biological Activity ◽

Reference Product ◽

Biological Activities ◽

Chemical Characterization ◽

Structural Similarity ◽

Functional Assay ◽

Biological Drugs ◽

Reference Drug ◽

Rp Hplc

The approval and granting of marketing authorization for a putative biosimilar is based on strong comparability studies with its biological reference product. This is due to the complexity of the structure and nature of the manufacturing process of biological drugs. Hence, a rigorous analytical workflow for chemical characterization and clinical trials to evaluate the efficacy and safety is required to demonstrate their high similarities to the reference drug. This work is focused on the comparison of the originator of filgrastim with three of its biosimilars by evaluating their structural similarity and biological activity. Qualiquantitative analyses were performed by MALDI-TOF/TOF-MS and RP-HPLC-UV. An innovative functional assay using zebrafish as the animal model was developed to evaluate the biological activities of the drugs. The different analyses performed in this study highlighted the structural similarity of biosimilar drugs and their originator. This result was further confirmed by a similar in vivo biological activity.

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Chemical characterization and in vitro biological activity of Cymbopogon citratus extracts against Haemonchus spp. and Trichostrongylus spp. nematodes from sheep

Parasitology ◽

10.1017/s0031182020001432 ◽

2020 ◽

Vol 147 (13) ◽

pp. 1559-1568

Author(s):

Letícia Oliveira da Rocha ◽

Gloria Cristina da Silva Lemos ◽

Ivo José Curcino Vieira ◽

Raimundo Braz-Filho ◽

Silvério de Paiva Freitas ◽

...

Keyword(s):

Biological Activity ◽

Chemical Characterization ◽

Gastrointestinal Nematodes ◽

The Body ◽

Intestinal Cells ◽

Phytochemical Analysis ◽

Cymbopogon Citratus ◽

Thin Sections ◽

Methanolic Extracts

AbstractMedicinal plants have been the focus of several studies due to their nematicide properties which can be used to control nematodes in sheep. No study has examined the morphological effects of Cymbopogon citratus on nematodes. Thus, this study evaluated the chemical composition, nematicidal activity and effects of C. citratus extracts on the morphology of eggs and infective larvae (L3) of sheep. Aqueous and methanolic extracts and fractions of C. citratus were obtained and analysed in vitro. The C. citratus extracts were effective against Haemonchus spp. and Trichostrongylus spp. larvae and eggs. Ten fractions were obtained from C. citratus, six of which had high ovicidal activity at 1000 μg mL−1, and two fractions had high activity at all tested concentrations. The phytochemical analysis identified the presence of compounds such as terpenoids, various ketones, esters, and fatty acids. The ultrastructural analysis showed deformations of the cuticle and wilting along the body of the nematodes at all concentrations. The muscular layer, intestinal cells and the mitochondria profile showed damage compared to the typical pattern. Ultra-thin sections of eggs treated with methanolic fractions of C. citratus presented modifications. This study showed the biological activity and effects of C. citratus on the gastrointestinal nematodes in sheep.

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