Abstract
Byline: Fayaz Ali Larik (a), Aamer Saeed [aamersaeed@yahoo.com] (a,*), Muahmmad Faisal (a), Pervaiz Ali Channar (a), Syed Sikandar Azam (b), Hammad Ismail (c), Erum Dilshad (d), Bushra Mirza (e) Keywords Molecular docking; [alpha]-Amylase inhibition; Antibacterial; Antifungal, antioxidant; Synthesis Highlights * A small library of 1-alkyl/acyl-3-(2-cyano-4-nitrophenyl) thiourea was synthesized in good yields. * The newly synthesized compounds were evaluated for various biological studies. * The compound 4e and 4b were found to be most potent inhibitors of [alpha]-amylase having IC.sub.50 9.7 [mu]g/ml and 9.1 [mu]g/ml. * Molecular docking studies were carried out to find out the binding mode of the inhibitors with the enzyme. Thioureas are exquisite building blocks for the construction of five and six membered heterocyclic units, and also display an extensive range of biological activities. 4-Nitro-2-cyano aniline was reacted with the various acid chlorides which were freshly prepared from carboxylic acids to afford the desired products in good yield. All the newly synthesized compounds were evaluated antibacterial, antifungal, antioxidant and [alpha]-amylase activity. The compounds showed significant activity against bacteria and fungi. The compound 4e and 4b were found to be most inhibitors of [alpha]-amylase having IC.sub.50 9.7 [mu]g/ml and 9.1 [mu]g/ml. Further molecular docking studies were carried out to find out the binding mode of the inhibitors with the enzyme. Author Affiliation: (a) Department of Chemistry, Quaid-i-Azam University, Islamabad, 45320, Pakistan (b) Computational Biology Lab, National Center for Bioinformatics, Quaid-i-Azam University, Islamabad, 45320, Pakistan (c) Department of Biochemistry and Biotechnology, University of Gujrat, 50700, Gujrat, Pakistan (d) Department of Bioinformatics and Biosciences, Capital University of Science and Technology, Islamabad, Pakistan (e) Department of Biochemistry, Quaid-i-Azam University, Islamabad, 45320, Pakistan * Correspomding author. Article History: Received 19 March 2017; Revised 9 July 2018; Accepted 9 October 2018