Sohrab Ghanei, H. Eshghi, J. Lari
Feb 12, 2015
Citations
1
Influential Citations
1
Citations
Quality indicators
Journal
Journal of chemical and pharmaceutical research
Abstract
In recent years, the chemistry of 2-chloroquinoline -3-carbaldehydeshave received considerable attentio n owing to their synthetic and effective biological importance which exhibits a wide variety of biological activi y, and 2-chloro3-((2,2-dimethylhydrazono)methyl)quinoline derivati es that synthesized from 2-chloroquinoline-3-carba ldehydes may have biological effects as non-nucleoside Human HIV-1 Reverse Transcriptase Inhibitors. A group of 2-chloro3-((2,2-dimethylhydrazono)methyl) quinolone derivat ives were synthesized, and theoretically evaluated for their inhibitory as non-nucleoside Human HIV-1 Reverse Tr anscriptase Inhibitors via docking process. The doc king calculation was done in GOLD 5.2.2 software using G enetic algorithm. Compounds 3g and 3b showed the best inhibitory potency by GOLD score value of 79.24 and 78.34 respectively. Some of the best models formed strong hydrogen bonds with Lys 103via quinoline moiety. It was found that pi-pi interaction between Lys 103,L ys 101, Trp229, Trp 181, Tyr 181, Tyr 188, and Phe 227 side chain and quinolin moiety was one of the common fa ctors in enzyme-inhibitor junction. It was found that both h ydrogen bonding and hydrophobic interactions are im portant in the structure and function of biological molecules, pecially for inhibition in a complex.