Informatics Publishing Limited

K. Hemalatha ¹, K. Girija ¹

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

Abstract

A series of mannich bases of 1,2-disubstituted benzimidazole derivatives were designed and optimized with Auto Dock 4.2 to investigate the interaction between the target compounds and the amino acid residues of Biotin Carboxylase. Molecular descriptor properties were predicted by Molinspiration software. The free energies of binding and inhibition constants (Ki) of the docked ligands were calculated by the Lamarckian Genetic Algorithm (LGA).Among all the designed compounds, the compound 4e and 6d showed more binding energy-8.85 and -8.56 kcal/mol respectively when compared with the binding energy of the standard drug Mebendazole (-7.24 kcal/mol). Whereas the remaining compounds showed the binding energy in the range between -3.09 to -6.61 kcal/mol. These values suggested that the designed benzimidazole derivatives 4e and 6d are an excellent inhibitor of Biotin Carboxylase.

Keywords

Benzimidazole, Mannich Base, Auto Dock, Biotin Carboxylase, Molinspiration.

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K. Hemalatha ¹, D. Niranjan Raj ¹, M. Fousia Begam ¹, V. K. Sharanya ¹, K. Girija ¹

Affiliations
1 Department 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, IN

Abstract

A series of some novel mannich bases substituted Benzimidazole derivatives were synthesized by condensing Benzimidazole with various aromatic aldehydes and different amino compounds in the presence of ethanol. The purity of the compounds were checked by thin Layer Chromatography and Melting point determination method. The functional group of the compounds were characterized by FT-IR spectroscopy. The Structures of the synthesized compounds were optimized with Auto Dock 4.0.1 to investigate the interaction between the target ligand and the amino acid residues of Biotin Carboxylase to determine the probable model. The title compounds were subjected to preliminary QSAR study using Molinspiration software. All the newly synthesized benzimidazole derivatives were evaluated for their invitro anti-bacterial activity by disc diffusion method by measuring the zone of inhibition and the results were comparable to standard.

Keywords

Benzimidazole, Mannich Base, Auto Dock, Biotin carboxylase, Anti-Bacterial Activity.

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K. Girija ¹, S. Sathiyaraj ¹, V. Rajendiran ², K. Hemalatha ¹

Affiliations
1 Department of Pharmaceutical Chemistry, College of Pharmacy, Mother Theresa Post Graduate and Research Institute of Health Sciences, (A Govt. of Puducherry Institution), Indira Nagar, Gorimedu, Puducherry-605 006, IN
2 Jawaharlal Nehru Technological University, Ananthapur, IN

Abstract

A series of some novel 2, 3-disubstituted quinazolinone derivatives were synthesized by condensing 2-methyl benzoxazine with various amino acids and further reacted with aromatic aldehyde to yield the title compounds. The structures of the synthesized compounds were confirmed by melting point, Thin Layer Chromatography, IR, H1-NMR, Mass and Elemental Analysis. Lipinski's rule of five and Druglikeness properties were evaluated using molinspiration software. Docking study of the synthesized compound were carried out by Auto Dock software using Dihydofolate Reductase Inhibitor as a target enzyme. Synthesized derivatives were screened for their anti-bacterial and anti-fungal activities.

Keywords

Quinazolinone, Amino Acids, Aromatic Aldehyde, Dihydrofolate Reductase, Anti-Bacterial, Anti-Fungal Activity.

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