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The Study of Insilico Design of Indole Derivatives

Year: 2026

Type: article

Abstract: Indole is an aromatic compound characterized by a benzene ring fused to a pyrrole ring. Indole derivatives have achieved attention as a potential drug candidate due to their wide range of biological activity. In this study insilico drug design approach were utilized to assess the pharmacokinetic properties, biological activity and the binding affinity of ethyl 3-indole carboxylate and 2,3-dimethyl indole. After constructing the chemical structures in chem draw, Swiss ADME was employed to estimate the pharmacokinetic parameters including solubility, permeability etc. Molecular docking was conducted through PyRx to analyse the binding affinity of derivatives. The analysis indicated that the compound possess significant binding affinity.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.20444665

Authors: Akshara Vinayakrishnan, Rasmina Sherin T., Akhila Chandran P., Ashif P., Fiba Fathima

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7162777613

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