Search results for: chemdraw

Authors: Abubakar Yusha’U Zubairu

Abstract:

The study aimed to investigate the influence of computers and the internet on attitudes and academic achievements among undergraduate chemistry students. It also focused on examining gender differences. 120 students were selected, comprising 80 males and 40 females, and divided into three groups, experimental groups E1 and E2 and a control C group comprising 40 students each. The Chemistry Attitude Scale (CAS) and the Chemistry Achievement Test (CAT) were used to collect data. Two different CAT methods – ChemDraw and ChemSketch learning software were used and applied to E1 and E2, respectively, whereas C was taught by the traditional method. For the gender difference, two groups were formed: group 1 (G1) and Group 2 (G2), comprising 40 males and 40 females. Significant differences between C and both E1 and E2 were found. Furthermore, CAT in E1&E2 was significantly higher than C. The findings showed that Undergraduate chemistry students in FCE have a positive attitude toward the use of computers and the internet, and gender varies in opposite directions. It is recommended that schools should provide computers and internet facilities with a regular supply of electricity. This will enhance attitudes towards the use of computer and internet resources and improve academic achievement.

Keywords: chemdraw, chemsketch, attitude, academic achievement.

Procedia PDF Downloads 21

Authors: Gajanan M. Sonwane

Abstract:

The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity. This strategy of designing compounds possessing selectivity over specific tyrosine kinase has been achieved through G-QSAR and molecular docking studies. The objective of this research has been to design newer 2-phenazinamine derivatives as Bcr-Abl tyrosine kinase inhibitors by G-QSAR, molecular docking studies followed by wet-lab studies along with evaluation of their anticancer potential. Computational chemistry was done by using VLife MDS 4.3 and Autodock 4.2 followed by wet-lab experiments for synthesizing 2-phenazinamine derivatives. The chemical structures of ligands in 2D were drawn by employing Chemdraw 2D Ultra 8.0 and were converted into 3D. These were optimized by using a semi-empirical method called MOPAC. The protein structure was retrieved from RCSC protein data bank as a PDB file. The binding interactions of protein and ligands were done by using PYMOL. The molecular properties of the designed compounds were predicted in silico by using Osiris property explorer. The parent compound 2-phenazinamine was synthesized by reduction of 2, 4-dinitro-N-phenyl-benzenamine in the presence of tin chloride followed by cyclization in the presence of nitrobenzene and magnesium sulfate. The derivatization at the amino function of 2-phenazinamine was performed by treating parent compound with various aldehydes in the presence of dicyclohexylcarbodiimide (DCC) and urea to afford 2-(2-chlorophenyl)-3-(phenazine-2-yl) thiazolidine-4-one. Synthesized 39 novel derivatives of 2-phenazinamine and performed antioxidant activity, anti antiproliferative on the bulb of onion and anticancer activity on cell line showing significant competition with marked blockbuster drug imatinib.

Keywords: computer-aided drug design, tyrosin kinases, anticancer, docking

Procedia PDF Downloads 121