Skip to content
Research Article Open access CC BY 4.0

In Silico ADME/T Properties of Quinine Derivatives using SwissADME and pkCSM Webservers

Jean Gonfi M. Mvondo, Aristote Matondo, Dani T. Mawete, Sylvie-Mireille N. Bambi, Blaise M. Mbala, Pierre O. Lohohola

International Journal of TROPICAL DISEASE & Health · pp. 1–12 · Published 3 Aug 2021

10.9734/ijtdh/2021/v42i1130492

Abstract

Aim: Malaria is among the most devastating and widespread tropical parasitic diseases. To overcome antimalarial drug resistance, new drugs need to be developed. This study is designed to establish the pharmacokinetic profile and toxicity of nine quinine derivatives as potential antimalarial drugs using in silico approaches by SwissADME and pkCSM. Methodology: The structures of investigated compounds were translated into canonical SMILES format and then submitted to SwissADME web tool that gives free access to physicochemical properties, pharmacokinetics, drug-likeness and medicinal chemistry friendliness of compounds, and pkCSM webserver for predicting and optimizing pharmacokinetic and toxicity properties. Results: SwissADME mainly used to predict the physicochemical properties of compounds and their drug-likeness revealed that all quinine derivatives have good bioavailability and satisfied the Lipinski’s rule of five. The pkCSM results on the absorption, distribution, metabolism, excretion and toxicity show  that all investigated compounds have a good pharmacokinetic profile and they are safe since they belong to class 4 of the Globally Harmonized System (300 < Category 4 ≤ 2000 mg/kg/day). Conclusion: Drug-likeness and ADME/T predictions of nine investigated quinine derivatives revealed that they are good candidates to oral drug formulation and thus they can be used in a broader context of overcoming the development of resistance by Plasmodium protozoans against most of the drugs currently used to treat malaria. As future prospects, further studies on bioevaluation of compounds are needed to elucidate their potential pharmacological activities.

Quinine derivatives malaria pharmacokinetic profile SwissADME pkCSM

Cited by 80

Coumarin-1,2,3-Triazole Hybrids as Promising Antibacterial Agents: In silico Molecular Docking, ADMET and Molecular Dynamics Simulation Studies (Exploring in silico Antibacterial Potential of Coumarin-1,2,3-triazoles)

Krishna Narayan Mishra, Mayank Rashmi, Harish Chandra Upadhyay · Indian Journal of Pharmaceutical Education and Research · 2024

Synthesis, antimalarial activity, and molecular docking of some novel pyridinone derivatives containing benzylpiperazine substituents

Armin Gudarzi, Lotfollah Saghaei, Neda Fayyazi · Results in Chemistry · 2025

Design, Docking, ADMET , Pass, Synthesis and Bio‐Evaluation of Novel 7‐ O ‐Substituted Chrysin‐Based VEGFR ‐2 Inhibitors

Kalyani R. Thombre, Krishna R. Gupta, Milind J. Umekar · Chemical Biology & Drug Design · 2026

Comprehensive Analysis of Saussurea lappa: GC-MS Profiling, In Silico Evaluation, Toxicity Prediction, and Molecular Docking for Breast Cancer Therapy

Reehana Shaik, Ishwarya Obilineni, Naga Venkata Chenchu Lakshmi Kollipara · Biomedical & Pharmacology Journal · 2025

"Design, Molecular Docking, and Pharmacokinetic Evaluation of Thioimidazole-4-one Derivatives for Asthma Treatment"

Noor Mousa, Abdull Jabar Attia, Karima Fadhil Ali · Al Mustansiriyah Journal of Pharmaceutical Sciences · 2025

An investigation of the drug discovery potential of phytochemicals from Monodora species through in silico ADMET profiling

Loveline N. Amen, Jude Y. Betow, Mathieu J.M. Tjegbe · Scientific African · 2025

Pharmacokinetics and Toxicity Overview of Active Compounds Berberine, Palmatine, and Jatrorrhizine From Fibraurea tinctoria Lour: Drug‐Likeness, ADMET Prediction, and In Vivo Extract Toxicity Assessment

Indah Purwaningsih, Iman Permana Maksum, Dadan Sumiarsa · Journal of Toxicology · 2025

From scaffold to candidate: an integrated machine Learning, QSAR, docking, and molecular dynamics framework for the rational design of IRAK4 inhibitors in diffuse large B-cell lymphoma

Josiah Joseph Isah, Adamu Uzairu, Sani Uba · Network Modeling Analysis in Health Informatics and Bioinformatics · 2025

Cytotoxic effects of Verbascum andrusii on lung cancer: Anti-elastase, anti-xanthine oxidase, antimicrobial, antioxidant properties, bioactive profile, and integrated in vitro and in silico assessments

Leyla Ercan, Cemile Günbegi Çalişkan · Biocatalysis and Agricultural Biotechnology · 2026

Molecular modelling approaches for the identification of potent sodium-glucose cotransporter 2 inhibitors from Boerhavia diffusa for the potential treatment of chronic kidney disease

Shanmugampillai Jeyarajaguru Kabilan, Oviya Sivakumar, Selvaraj Kunjiappan · Journal of Research in Pharmacy · 2025

Showing 20 of 80 known citations — external sources report more than can currently be individually listed.

Related research

Article metrics

Real usage data collected on this platform.

0

Page views

0

PDF downloads

0

Outbound clicks

80

Citations

Views by country

Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".

No views recorded yet.

Traffic sources

Referring site, by host.

No traffic recorded yet.

Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.