THE COMPARISON OF STRUCTURE AND PROPERTY OF AZT CONFORMERS AND ITS ANALOGUE CS-87 USING DENSITY FUNCTIONAL THEORY CALCULATIONS: A STUDY OF ANTI-AIDS

The compounds 3'-azido-3'-deoxythymidine (AZT), 3'-azido-2',3'-dideoxyuridine (CS-87) are active inhibitors of HIV-1 replication, the causative agents of AIDS. We report Abinitio, DFT results of two AZT conformers; A-AZT and CS-87 by different basis sets and on structural and electronic properties. It is shown that A-AZT and CS-87 are similar in structure and properties. The B-AZT conformer is different from them interestingly and it is predicted that B-AZT is to be the active form of AZT. KEY WORDS: 3'-Azido-3'-deoxythymidine (AZT), 3'-Azido-2',3'-dideoxyuridine (CS-87), Inhibitors of HIV-1 replication, Causative agents of AIDS, AZT conformers, Abinitio, Density functional theory Bull. Chem. Soc. Ethiop. 2006, 20(1), 133-142

AB Initio Studies of Adsorption of Some Organic Inhibitors (Pyridine and Its derivatives) at the Aluminum Surface in hydrochloric acid (HCl)

ABSTRACT A quantum chemical study of the corrosion inhibition properties of some organic inhibitor molecules, pyridine, 2-picoline, 3-picoline, 4-picoline, 2, 4-lutidine at the aluminum surface in hydrochloric acid (HCl) was carried out. The models of the inhibitors adsorption on the Al-surface were optimized with the HF and B3LYP level using the 6-31G and LANL2DZ basis sets from the program package Gaussian 98 (A.7 Public Domain version). Based on the calculated results the compound was adsorbed on the metal surface mainly in their protonated forms. In the Alsurface is transferred to the inhibitor and organic inhibitor is adsorbed at the Al-surface in an inclined state. INTRODUCTION The inhibition efficiency depends on the parameters of system: metal composition, pH and structure of inhibitor molecule. It is well known that heterocyclic Compounds containing nitrogen atoms are good corrosion inhibitors for many metals in various acidic media In this paper is discussed the effect of five organic inhibitors(Pyridine,2-Picoline,3-Picoline,4-Picoline,2,4-Lutidine) on the inhibition of Al-surface in acidic media by means of an advanced quantum chemical method(HF and B3LYP).The electronic structure of the organic inhibitors has a key influence on the corrosion inhibition efficiency the metal