FUW TRENDS IN SCIENCE & TECHNOLOGY JOURNAL
(A Peer Review Journal)
e–ISSN: 2408–5162; p–ISSN: 2048–5170
keywords: Amino acids, DFT (B3LYP/6-31G*), QSAR, GFA, Molecular dynamics simulation
Experimental corrosion study was often high-cost and time-consuming since large-scale trial experiments were carried out. An In-silico method was used to study the inhibition performance of twenty-five amino acids and related compounds. Density Functional Theory (B3LYP/6-31G*) quantum chemical calculation method was used to find the optimized geometry of the studied inhibitors. Additionally, a linear quantitative structure-activity relationship (QSAR) model was built by Genetic Function Approximation (GFA) method to run the regression analysis and establish correlations between different types of descriptors and the measured corrosion inhibition efficiencies which was used to predict the corrosion inhibition efficiencies of the studied inhibitors. The prediction of corrosion efficiencies of these inhibitors nicely matched the experimental measurements. The correlation parameters obtained are R_train^2=0.98,R_adjusted^2=0.98,Q_LOO^2=0.97,〖 R〗_test^2=0.86. This indicates that the model was excellent on verifying with internal and external validation parameters. The affection of acidic solution was considered in molecular dynamics simulation and the calculated adsorption energies for most of the inhibitors is ˃100 kcal mol−1 suggesting chemisorptive interactions.
Abdulfatai U, Uzairu A & Uba S 2017. Quantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferase. J. Adv. Res., 8: 33–43. Akalezi OC, Enenebaku CK & Oguzie EE 2012. Application of aqueous extracts of coffee senna for control of mild steel corrosion in acidic environments. Int. J. Ind. Chem., 3: 13. Al Hashem A., 2011. “Corrosion in the Gulf Cooperation Council (GCC) states: Statistics and Figures,” in Proceedings of the Corrosion UAE, Abu Dhabi, UAE. Amin MA, Khaled KF, Mohsen Q & Arida HA 2010. A study of the inhibition of iron corrosion in HCl solutions by some amino acids. Corros. Sci., 52: 1684– 1695. Anonymous 2013. Wavefunction. Inc., Spartan’14, version 1.1.2. Irvine, California, USA. Arslan T, Kandemirli F, Ebenso EE, Love I & Alemu H 2009. Quantum chemical studies on the corrosion inhibition of some sulphonamides on mild steel in acidic medium. Corros. Sci., 51: 35–47, doi:10.1016/j.corsci.2008.10.016 Babić-Samardžija K, Lupu C, Hackerman N, Barron AR & Luttge A 2003. Langmuir, 21: 12187 – 12196. Becke AD 1993. Density-functional thermochemistry III. The role of exact exchange. J. Chem. Phys., 98(7): 5648–52. Beese P 2013. Monitoring of anaerobic microbially influenced corrosion via electrochemical frequency modulation. Electrochim. Acta, 105: 239–247. Brandon K & Aline O 2015. Comprehensive R archive network (CRAN). Retrieved 03, July 2015 from http:// CRAN.R-project.org. Cost of Corrosion to exceed $1 Trillion in the United States in 2012-G2MT Labs-The Future of Materials Conditions Assessment,” http://www.g2mtlabs.com/2011/06/ nace-cost-of corrosion-study-update. Deng Q, Shi HW, Ding NN, Chen BQ, He XP, Liu G, Tang Y, Long YT & Chen GR 2012. Novel triazolyl bis-amino acid derivatives readily synthesized via click chemistry as potential corrosion inhibitors for mild steel in HCl. Corros. Sci., 57: 220–227. Eddy NO & Mamza PAP 2009. Inhibitive and adsorption properties of ethanol extract of seeds and leaves of azadirachta indica on the corrosion of mild steel in H2SO4, Electrochim. Acta, 27: 443–456. Fu J, Li S, Wang Y, Cao L & Lu L 2010. Computational and electrochemical studies of some amino acid compounds as corrosion inhibitors for mild steel in hydrochloric acid solution. J. Mater. Sci., 45: 6255–6265. Ghafourian T & Cronin MTD 2005. The impact of variable selection on the modelling of regulatory perspective. Curr. Comput. Aided Drug Des., 1: 195-205. Gramatica P, Giani E & Papa E 2007. Statistical external validation and consensus modeling: A QSPR case study for K oc prediction. J. Mol. Graph Model, 25(6): 755–766. Hassan HH, Abdelghani E & Amin MA 2007. Inhibition of mild steel corrosion in hydrochloric acid solution by triazole derivatives: Part I. Polarization and EIS studies. Electrochim. Acta, 52: 6359–6366, doi:10.1016/j.electacta.2007.04.046. He L & Jurs PC 2005. Assessing the reliability of a QSAR model’s predictions. J. Mol. Graphics.
