article · International Journal of TROPICAL DISEASE & Health
Nine quinine derivatives were evaluated using computational tools to determine their potential as treatments against drug-resistant malaria. Using the SwissADME and pkCSM webservers, the chemical structures were analysed to predict their physicochemical characteristics, drug-likeness, pharmacokinetic profiles, and toxicity levels. The computational models revealed that all nine derivatives complied with Lipinski rule of five and showed good bioavailability. In addition, evaluation of absorption, distribution, metabolism, excretion, and toxicity indicated favourable pharmacokinetic properties. All nine compounds were categorised as safe under Class 4 of the Globally Harmonised System. The findings indicate that these derivatives are viable candidates for oral drug formulation to combat resistant Plasmodium parasites, though experimental biological evaluations remain necessary to confirm their pharmacological activity.
Malaria parasites continue to develop resistance against widely used treatments, driving an urgent need for replacement therapies. Computational screening offers a rapid method to evaluate the absorption, distribution, and safety profiles of chemical variants. Identifying quinine derivatives with strong drug-like properties helps researchers prioritise the most viable candidates before committing resources to expensive laboratory and biological testing.
This work represents very early computational research relevant to pharmaceutical companies and drug discovery programmes focused on infectious diseases. The findings identify nine chemical candidates suitable for oral formulation, but the research remains far from market. Practical commercialisation will first require in vitro and in vivo biological evaluations to confirm pharmacological efficacy and therapeutic safety.
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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.
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DOI: 10.9734/ijtdh/2021/v42i1130492
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