Abstract

SYNTHESIS, IN VITRO AND IN SILICO INVESTIGATION OF 2- AMINO-1, 3, 4-OXADIAZOLE DERIVATIVES

Humaira Nadeem*, Syed Ahsan Abbas, Hafiz Aamir Ali Kharl and Muazzam Arif

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Abstract

The work describe the synthesis of 2-amino-1, 3, 4-oxadiazole derivatives and evaluation of their neuraminidase inhibition by molecular docking. All the compounds were screened for In Vitro and In Silico activity at different concentrations. Among these B1 showed maximum antioxidant activity. Furthermore they were screened for their antimicrobial activity. All synthesized compounds were analyzed for Lipinski‟s rule of five, none of these compounds deviate from this rule parameters including % absorption, TPSA, molecular weight, Log P value, number of hydrogen bond donors and acceptors. The docking result of the synthesized compounds with neuraminidase (PDB ID: 1l7f) enzyme were analyzed and presented in the results in 2-D and 3- D images having binding energies between -7.0 Kcal/mol and -7.6 Kcal/mol. Compounds A3 and B3 showed good binding affinity and interact the most with Alanine, Aspartate, Lysine, Glucine, Arginine and Tyrosine. In vitro assay and computational studies exhibited good results that these compounds can become suitable drug candidate by mild modifications. As discussed in section 1 that compounds 1, 3, 4-oxadiazole nucleus possess a wide variety of biological activities. These compounds can further be tested for other biological activities to determine their use in other diseases or conditions.

Keywords: Oxadiazole, Neuraminidase, anti-oxidant activity, antimicrobial activity.