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Asian Journal of Pharmaceutical Research
Year : 2018, Volume : 8, Issue : 3
First page : ( 125) Last page : ( 132)
Print ISSN : 2231-5683. Online ISSN : 2231-5691.
Article DOI : 10.5958/2231-5691.2018.00022.9

Synthesis, In silico Molecular Docking Study and Anti-bacterial Evaluation of some Novel 4-Anilino Quinazolines

Hemalatha K.1,*, Selvin Joseph2, Girija K.1

1Department of Pharmaceutical Chemistry, College of Pharmacy, Mother Theresa Post Graduate and Research Institute of Health Sciences, (A Government of Puducherry Institution), Indira Nagar, Gorimedu, Puducherry-06., India

2Department of Microbiology, School of Life Sciences, Pondicherry University, Kalapet, Puducherry

*Corresponding Author E-mail: hemalathampharm@gmail.com

Online published on 24 October, 2018.

Abstract

A series of some novel 4-anilino quinazoline derivatives have been synthesized from anthranilic acid in four steps via benzoxazinones, Quinazolin-4-ones and 4-Chloro quinazolines. The purity of the compounds was monitored by thin layer chromatography and melting point. The Structures of the newly synthesized compounds have been established on the basis of their FT-IR 1H-NMR, 13 C-NMR, Mass Spectral data and elemental analysis. The title compounds were subjected to drug likeliness study using Molinspiration software. Molecular docking study of synthesized derivatives was also performed to find out their interaction with the target site of DNA Gyrase enzyme using Autodock software. All the newly synthesized 4-anilino quinazoline derivatives were evaluated for their in vitro anti-bacterial activity by disc diffusion method by measuring the zone of inhibition and the results were compared to standard. Compound SMOQ2 showed good efficacy against tested strains. Further, docking results revealed that Nitrogen atom of quinazoline part of compound SMOQ2 showed the hydrophilic interaction at ASN 46 (A) amino acid residue, whereas the oxazole part of compound SMOQ2 showed the hydrophilic interaction at GLY 117(A) amino acid residue. The binding energy of SMOQ2 (−8.82 Kcal/mol) was significant when compared to standard drug ciprofloxicin (−5.36 Kcal/mol).

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Keywords

Anilino quinazolines, Anthranilic acid, Molecular Docking, DNA Gyrase, Anti-bacterial activity.

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