Anti-malarial evaluation activity of some bioactive substances: an advanced computational approach leading to novel drug pre-formulation

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dc.contributor.authorGHERIOUNE, Nesrine
dc.contributor.authorBENMEHACHE, Cherrouk
dc.date.accessioned2026-01-28T09:20:21Z
dc.date.available2026-01-28T09:20:21Z
dc.date.issued2025
dc.descriptionThesis Submitted for the fulfillment of the degree of ACADEMIC MASTER Field: Process Engineering Specialization: Pharmaceutical Engineeringen_US
dc.description.abstractThis study aims to evaluate the effectiveness of four plant compounds as potential antimalarials: Artemisinin from Artemisia annua extract, Chamazulene from Artemisia afra extract, and both Thymol and Carvacrol from Thymus vulgaris (Thyme) extract. The study relied on computational simulation techniques, targeting four key parasite proteins: PFNDH2, Plasmepsin, and PF-Plasmepsin_2, as well as Apicoplast DNA polymerase. Molecular docking results showed strong interactions and precisely defined binding sites, particularly between Chamazulene and PF-Plasmepsin_2 (ΔG = -7.7 kcal/mol) and Artemisinin with PF-NDH2 (ΔG = -7.4kcal/mol). In addition, a Quantitative StructureActivity Relationship (QSAR) model was developed using Multiple Linear Regression (MLR) and Support Vector Regression (SVR), based on a dataset comprising 71 derivatives of known antimalarial compounds. The model demonstrated high predictive accuracy (R² > 0.93, and RMSE < 0.82).en_US
dc.identifier.urihttp://dspace.univ-chlef.dz/handle/123456789/2277
dc.publisherOTMANINE Khaleden_US
dc.subjectMalariaen_US
dc.subjectArtemisia annuaen_US
dc.subjectArtemisia afraen_US
dc.titleAnti-malarial evaluation activity of some bioactive substances: an advanced computational approach leading to novel drug pre-formulationen_US
dc.typeThesisen_US

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Master II en Génie des Procédés