Computational dataset of Tetrahydroquinoline (THQ) Derivatives L-06 and L-37 : Molecular Docking, ADME, Toxicity and Molecular Dynamics Analysis
Description
Tetrahydroquinoline (THQ) derivatives represent an important class of heterocyclic compounds with diverse pharmacological activities and significant potential for drug development. The present study aims to investigate the polypharmacological properties of selected tetrahydroquinoline derivatives using computational approaches to identify their potential therapeutic applications and evaluate their preliminary safety profiles. The study involves the retrieval and preparation of selected THQ derivative structures, followed by molecular target prediction and pharmacological profiling. Molecular docking studies will be performed against selected therapeutic protein targets to evaluate ligand–protein interactions and binding affinities. Further, pharmacokinetic and toxicity properties will be assessed using ADMET prediction tools to determine drug-likeness, absorption, distribution, metabolism, excretion, and toxicity characteristics. The computational findings will be analysed to identify potential therapeutic targets, possible off-target interactions, and safety concerns associated with the selected compounds. The study is expected to provide insights into the multi-target therapeutic potential of tetrahydroquinoline derivatives and their suitability as prospective drug candidates. This integrated in silico approach may help prioritize promising compounds for further experimental validation and contribute to the early stages of rational drug discovery and development.
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Institutions
- Kerala University of Health SciencesKerala, Thrissur