Drug Design: Pharmacophore Modeling and Synthesis of Hydroxybenzaldehyde derivatives as a Mosquitoes Repellent

Pamela Mcgee, Sakai (2014) Drug Design: Pharmacophore Modeling and Synthesis of Hydroxybenzaldehyde derivatives as a Mosquitoes Repellent. [Final Year Project Report] (Unpublished)

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Abstract

Mosquito carry dangerous diseases that can affect human fatally. Many new and marketed mosquito repellents available in market are unable to fight against these diseases. This research has focused on designing a new drug for mosquito repellent. This project was carried out to synthesize 2-hydroxybenzaldehyde derivatives and primary amines via Schiff base reaction. Compounds that had been synthesized were then characterized using Fourier Transform Infrared Spectroscopy (FTIR), Nuclear Magnetic Resonance (NMR), UV-VIS and elemental analysis, CHN Analyzer. This project was assisted by Computer Aided Drug Design (CADD) which comprised of pharmocophore modeling being used to design new drug compound. Pharmacophore model was developed using LigandScout 3.1 software. 10 training sets were established from a database and selected to develop the Pharmacophore model. The best Pharmacophore hypothesis of the model generated consisted of several chemical features such as two hydrophobic (HY), one hydrogen bond acceptor (HBA) and one aromatic ring (AR). This model was then screening into 5 test sets compound. This resulted in compound (4) as the most active compound as it showed the highest fit value. Compound (4) had two hydrophobic (HY) and one hydrogen bond acceptor (HBA). Cytotoxicity test was carried out using Artemia Salina to determine the activity of the compounds synthesized. LCso were calculated as well. Beside bioassay test on mosquito was carried out.

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