Prediction of phytocompounds for environmental sustainability: A framework using computational tools

Authors

• Ankita Halder, Cytogenetics and Molecular Biology Laboratory, Department of Zoology, University of Kalyani, Kalyani, Nadia 741235, India.
• Sayoni Dam, Cytogenetics and Molecular Biology Laboratory, Department of Zoology, University of Kalyani, Kalyani, Nadia 741235, India.
• Sisir Nandi, Department of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research (Affiliated to Veer Madho Singh Bhandari Uttarakhand Technical University), Kashipur 244713, India
• Asmita Samadder, Cytogenetics and Molecular Biology Laboratory, Department of Zoology, University of Kalyani, Kalyani, Nadia 741235, India.Follow

Document Type

Original Study

Keywords

Phytocompounds, Bioremediation, ADME, Blood-Brain Barrier, Ames, Liver Toxicity

Abstract

In response to the abruptly elevated environmental impact caused by the usage of chemical-based synthetic compounds in agricultural fields and pharmaceutical pollution, phytocompound-based products have become the choice of use for their ability to foster environmental sustainability. The potential of new phyto-based compounds has been explored in agriculture, phytoremediation, etc. Computer-based in silico prediction through ADMETlab 2.0, SwissADME, and Way2Drug software secured an important role in screening of these phyto-based compounds in terms of lethal concentration (LC₅₀FM, LC₅₀DM), Bioconcentration Factors, IGC50, and role in the TOX21 pathway ahead of their environmental exposure. These aforementioned softwares also predict pharmacokinetic attributes, drug likeness property of these compounds in the organism level. A library of compounds namely Capsaicin, Myrcene, Citral, Limonene, Asiatic Acid etc. were assessed and their ADMET properties like their ability of excretion or clearance, mutagenic effect, blood-brain barrier  (BBB) permeation, intestinal absorption, liver toxicity etc. were evaluated for drawing a framework for environmental sustainability in respect to environmental toxicology which could be a prototype for experimental approach in immediate future to address the global menace of pesticide toxicity, drug toxicity, etc.

How to Cite This Article

Halder, Ankita; Dam, Sayoni; Nandi, Sisir; and Samadder, Asmita (2026) "Prediction of phytocompounds for environmental sustainability: A framework using computational tools," Trends in advanced sciences and technology: Vol. 3, Article 4.
DOI: 10.62537/2974-444X.1047
Available at: https://tast.researchcommons.org/journal/vol3/iss1/4