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Current Computer-Aided Drug Design

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ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

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Research Article

Tacrolimus and Azole Derivatives of Agricultural and Human Health Importance: Prediction of ADME Properties

Author(s): Lyudmyla Antypenko*, Konstyantyn Shabelnyk and Sergiy Kovalenko

Volume 20, Issue 1, 2024

Published on: 10 April, 2023

Page: [42 - 48] Pages: 7

DOI: 10.2174/1573409919666230228122259

Price: $65

Abstract

Introduction: Agricultural chemicals are impacting health nowadays. Recently, promising synergistic antifungal interaction between tacrolimus and some azole compounds was studied.

Objective: To determine ADME parameters, potential side effects of test substances to reduce time and resources in the future.

Methods: All descriptors and molecular parameters were obtained by the protocols of SwissADME and ProTox II.

Results: In the result, the following physicochemical and drug-likeness parameters were calculated.

Conclusion: Studied triazoles 1 and 2 showed good ADME characteristics and promising toxicity levels suitable to be checked for in vitro toxicology in case of future advanced results in the agricultural field.

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Graphical Abstract

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