ComputerAssisted Design Synthesis and Biological Evaluation of Some Anti Hiv Agents

Abstract

It is evident from the above study, that computational methods such as QSAR based and molecular newlinedocking approaches have proven to be successful in understanding the structure activity relationship and newlinebinding interaction mode in design and development of a series of inhibitors active against the reverse newlinetranscriptase enzyme. All the synthesized compounds were characterized by FT-IR, 1H-NMR, MASS newlinespectral and elemental analysis. All the synthesized compounds were screened for their reverse newlinetranscriptase enzyme inhibition assay using nevirapine (99.80%) as standard drug. Enzyme based assay newlineon synthesized series revealed that the compounds 2-(2-bromophenyl)-3-(4-methoxy-6-methylpyrimidin- newline2-yl)thiazolidin-4-one (TZ08) (94.98%) from thiazolidin-4-ones and 6-chloro-3-[(2,4,6- newlinetriisopropylphenyl)sulfonyl]-1,3-dihydro-2-H-imidazo[4,5-b] pyridin-2-one (5i) (93.93%) from 1,3- newlinedihydro-2H-benzimidazol-2-ones has shown good inhibition activity, whereas compound 2-(2- newlinebromophenyl)-6-methyl-1-(2-trifluoromethyl)benzyl)1H-benzimidazole (BSB15) (82.04%) from newlinebisphenylbenzimidazoles series has shown moderate inhibition activity. However, the field is further open newlinefor study of these compounds with respect to in-vivo activity, toxicity, pharmacokinetic and clinical newlinestudies. After finding the interesting results from the present study, it is concluded that, the QSAR model newlinedeveloped and molecular docking approach followed could be further utilized for the search and newlinedevelopment of better inhibitors from the same series. newline