Tutuk Budiati and Suko Hardjono and Melanny Ika Sulistyowaty (2016) Synthesis and Molecular Docking Study of 4-Chlorophenylquinazoline-4-[3h]-One Derivatives as COX-2 Inhibitor. International Journal of Pharmaceutical and Clinical Research, 8 (12). pp. 1605-1609. ISSN 0 975 1556

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Abstract

According to data from the World Health Organization in 2014, cancer was the second biggest cause of death after heart disease. Several attempts have been made to produce the anticancer drug candidate. Modification of molecules against cancer drugs have been done so they became more effective and efficient. One mechanism of action of cancer drugs is to inhibit COX-2. Quinazolinone derivative compounds has anticancer activity, so this study synthesized some phenylquinazolinone derivatives. Virtual screening was carried out through docking the design compounds into the binding site of COX-2 enzyme (PDB code 3LN1) to predict if these compounds had analogous binding mode to the COX-2 inhibitor. Results obtained in the form of bond energy, indicated by the value of RS. Novel of phenylquinazolinone (4a-h) have been synthesized using anthranilic acid as starting material in three steps reaction. The purity of synthesized compounds was tested by TLC and m.p. data. The structures of the synthesized compound were identified using UV, IR and 1H-NMR spectra. The small RS value indicated a molecular bond that was stable and predictable had high activity. The smallest RS value was -122.54 kcal / mol and synthesized ranged between 70-85%.

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