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Multifaceted computational profiling of thymol and geraniol against the human proteome for bio-repellent alternatives: Toxicity predictions, degradation analysis, and quantum mechanical approaches.
Setlur, Anagha S; Karunakaran, Chandrashekar; Panhalkar, Vartul; Sharma, Sonia; Sarkar, Manas; Niranjan, Vidya.
Afiliación
  • Setlur AS; Department of Biotechnology, RV College of Engineering, Bangalore, Affiliated to Visvesvaraya Technological University (VTU), Belagavi 560018, India.
  • Karunakaran C; Department of Biotechnology, RV College of Engineering, Bangalore, Affiliated to Visvesvaraya Technological University (VTU), Belagavi 560018, India.
  • Panhalkar V; Research and Development, Reckitt Benckiser India Pvt. Ltd., Gurgaon, Haryana 122001, India.
  • Sharma S; Research and Development, Reckitt Benckiser India Pvt. Ltd., Gurgaon, Haryana 122001, India.
  • Sarkar M; Research and Development, Reckitt Benckiser India Pvt. Ltd., Gurgaon, Haryana 122001, India.
  • Niranjan V; Department of Biotechnology, RV College of Engineering, Bangalore, Affiliated to Visvesvaraya Technological University (VTU), Belagavi 560018, India. Electronic address: vidya.n@rvce.edu.in.
Acta Trop ; 258: 107359, 2024 Oct.
Article en En | MEDLINE | ID: mdl-39142548
ABSTRACT
With growing interest in natural compounds as alternative mosquito repellents, assessing the toxicity and structure of potential repellent naturals like thymol (monoterpene phenol) and geraniol (monoterpene alcohol) is vital for understanding their stability and human impact. This study aimed to determine the structural, toxicity, and binding profiles of thymol and geraniol using computational predictions, xTB metadynamics, quantum mechanics, and principal component analysis. Toxicity studies using Protox-II, T.E.S.T, and SwissADME indicated that thymol and geraniol belong to toxicity class 4 and 5, respectively, with low toxicity predictions in other endpoints. Overall pharmacokinetic profile was generated via pkCSM. Off-target predictions via SwissTarget Predictions, LigTMap, Pharmapper, and SuperPred showed that these molecules can bind to 614 human proteins. The degradation of thymol and geraniol were performed using xTB metadynamics and the outcomes showed that the degradants for both compounds were stable and had lower toxicity profile. Nine tautomers were generated via quantum mechanics for thymol and four for geraniol, with RMSD ranging from 3.8 to 6.3 Å for thymol and 3.6 to 4 Å for geraniol after superimpositions. DFT studies found that HOMO-LUMO values and electronegativity parameters of thymol and geraniol did not differ significantly from their isomers. Binding affinity studies against 614 proteins, analysed via PCA and violin plots, highlighted the probable range of binding. These multifaceted in-silico findings corroborate the stability and potential utility of thymol and geraniol as safer alternatives in repellent applications.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Timol / Proteoma / Monoterpenos Acíclicos / Repelentes de Insectos Límite: Humans Idioma: En Revista: Acta Trop Año: 2024 Tipo del documento: Article País de afiliación: India

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Timol / Proteoma / Monoterpenos Acíclicos / Repelentes de Insectos Límite: Humans Idioma: En Revista: Acta Trop Año: 2024 Tipo del documento: Article País de afiliación: India
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