ABSTRACT

Nafcillin is a clinically used antibacterial drug which possess 2-ethoxy-1-naphthyl substituted penicillin and some antibacterial drugs contains hydrazone moiety in their structures. The therapeutic activity of these drugs was due to the specific structural features. In view of this, it has been planned to calculate the molecular properties, bioactivity score, ADMET profile of designed novel series of N- (?-cyano substituted cinnamoyl) naphthyl hydrazones with the help of in silico tools such as Molinspiration and PreADMET. Molecular docking studies were also performed against FAB protein (?-ketoacyl-acyl carrier synthase III), Superoxide dismutase (SOD), PPAR ? (peroxisome proliferator-activated receptor gamma), Tau protein kinase, butyryl Cholinesterase enzyme by using AUTODOCK 4.0. All the derivatives obeyed Lipinski’s rule, displayed moderate enzyme inhibition and kinase inhibition activities. Docking results revealed that, compound C8 showed good binding affinity (-9.06 Kcal/Mol) against FAB protein when compared to that of standard drug nafcillin (- 7.24 kcal/mol), compound C10 exhibited better binding affinity (-10.15 Kcal/Mol) than standard drug ?-tocopherol (-5.78 kcal/mol) against SOD, compound C9 displayed good binding affinity (-10.38 Kcal/Mol)against PPAR ? when compared to that of the standard drug pioglitazone (-7.78 kcal/mol), compound C3 showed better binding affinity (-9.27 Kcal/Mol) than the standard drug donepezil against tau protein (-7.56 kcal/mol). Similarly, compound C10 exhibited better binding affinity (- 10.32 Kcal/Mol) against BChE enzyme than standard drug donepezil (-9.32 kcal/mol). Keywords: Lipinski’s rule, hydrazones, in silico tools, docking, binding energy
Publication date: 01/07/2022

https://ijbpas.com/pdf/2022/July/MS_IJBPAS_2022_6243.pdf

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https://doi.org/10.31032/IJBPAS/2022/11.7.6243