13JCTC2020: 13 èmes Journées internationales de Chimie Théorique et Computationnelle - Université de Biskra Biskra, Algeria, February 2-4, 2020 |
Conference website | http://univ-biskra.dz/sites/jctc/index.html |
Abstract registration deadline | November 20, 2019 |
Submission deadline | November 20, 2019 |
Quanto-chemical study and prediction of ADMET pharmacokinetic
properties of non-steroidal anti-inflammatory drugs
W. Benchouk and S. M. Mekelleche
Laboratoire de Thermodynamique Appliquée et Modélisation Moléculaire
Département de Chimie, Faculté des Sciences, Université A. Belkaïd, B.P. 119, Tlemcen, 13000. Algérie
In computer aided drug design system, molecular docking, nonbonding interactions, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions are important criteria to evaluate newly designed molecules [1]. A group of non-steroidal anti-inflammatory drugs has been routinely medicated for arthritis and fever. Adverse health effect and resistant of drugs indicate the importance of the discovery of new potential candidate. Recently, it has been seen the trait of modifying drugs using halogens and alkyl groups play an important role in improving drug performance [2].
In this contribution, we scrutinized computationally various derivatives of nonsteroidal anti-inflammatory drugs and their mode of action with amino acids of respected protein in view of their structural properties and future implementation on drug discovery. The free energy, electronic energy, enthalpy, dipole moment, electrostatic potential, HOMO-LUMO gap, hardness, softness, and chemical potential have been calculated at B3LYP/6-31G(d) level of theory using Gaussian 09 program. Finally, the present study can be helpful to design new analgesic agents.
[1] G. Schneider, U. Fechner, Computer-based de novo design of drug-like molecules, Nature Reviews Drug Discovery4 (2005) 649-663.
[2] H. Andrew, M.W. Wilfred, J. Kurata,D. McCarthy, Nonsteroidal Anti-inflammatory Drugs and Peptic Ulcer Disease, Ann Intern Med.114
(1991) 307-319.
[3] F. Cheng, W. Li, Y. Zhou, J. Shen, Z. Wu, admet SAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET
Properties, Journal of Chemical Information and Modeling 52 (2012) 3099-3105.