Work

2D QSAR model based on drugs phytoxicity on lactuca sativa seeds

Year: 2025

Type: article

Abstract: 2D QSAR model based on drugs phytoxicity on lactuca sativa seeds. The concern with monitoring the environmental impact of anthropogenic activities is current and constant. Acute toxicity tests of chemical substances on organisms are essential to help assess the impact on various environments. The information on the toxicity of pollutants to organisms is essential data, as well as the knowledge of the substance's effect on them. Data on the phytotoxicity of pollutants such as pharmaceuticals are essential in this context. In this work, the development of a QSAR-2D model for predicting the phytotoxicity of drugs on Lactuca sativa was proposed. The model, based on available data on the phytotoxicity of drugs on seed radicle elongation, uses the EC50 of these drugs and their molecular descriptors. The QSAR model, obtained using the BuildQSAR software and descriptors AATS0e, MATS8i, and minHssNH, but also showcases robustness, enhancing trust in its predictive reliability.

Source: International Journal of Chemical and Biological Sciences

DOI: 10.33545/26646765.2025.v7.i1a.128

Authors: Heberth Juliano Vieira, Ediléia Amancio Da Silva

Institution: Universidade Federal da Grande Dourados

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: bronze

Funder: Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

OpenAlex ID: W4409069075