Drug design: pharmacophore modelling and synthesis of benzaldehyde derivatives as flies repellant

Ardy Mursyid, Romli (2014) Drug design: pharmacophore modelling and synthesis of benzaldehyde derivatives as flies repellant. [Final Year Project Report] (Unpublished)

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Abstract

Flies repellant are specific chemicals to protect human from flies borned disease. By using benzaldehyde derivatives,a new kind flies repellant are being discovered based on pharmacophore modelling approach using computer software Ligandscout 3.1. Several features were obtained from the modelling, which is (HBA), (Ar) and (Hy) and it shows the chemical feature possesed as derivatives of flies repellant. Four selected established drug which inhibit the flies repellant properties were used as training set which is DEET (N,N-Dimethyl-3- Benzamide), (benzylbenzoate), (N,Butyl-N-PhenylAcetamide) and (dimethylbenzene-1,2-dicarboxylate) and this set were used to generate the pharmacophore model for searching the similarity and proximity of flies repellant approach. 13 selected primary amines were used as test set for the pharmacophore modelling and the training set were mapped with test set in oder to obtained the most fitted compound with the generated pharmacophore model. Benzaldehyde derivatives were synthesize via Schiff Base Condesation reaction using benzaldehyde as a starting material and the selected primary amines. All synthesized compound were characterized by nuclear magnetic resonance (NMR), fourier transform infrared (FTIR), CHN elemental analyzer and cytoxicity test. Biological evaluation were done using life flies in the closed container and it proved the synthesized compound l O were inhibit the flies repellant activity.

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