50, −9.40, −8.65, −8.41 and −8.14 kcal/mol ( Table 3) respectively, as compared to remaining CDs. Experimental data of the urease inhibition studies ( Table 2) of the aforesaid compounds was observed to be in agreement with that of the docking analysis data ( Table 3). The CDs like C10, C20, C21, C22 and C23 were found to be bound with ligand binding site of the H. pylori urease by establishing 2, 4 and 6 hydrogen bonds with an average distance of

2.76, 2.78, 2.72, 2.71 and 2.79 Å respectively. Maximum of 2–6 amino acids of targets protein were observed to be associated with space filling with tested CDs ( Fig. 2). MDV3100 Aim of the present investigation was to find out the suitability of series of selected CDs as possible anti-H. pylori and its urease inhibitors. An attempt was made to understand the co-relation between the experimental and computational data. The docking experiment revealed the structural suitability of the test coumarin with that of the ligand binding domains of the H. pylori urease. It was observed that the presence of 4-, 5-, PCI-32765 in vivo 6- and/or 7-hydroxyl groups in the benzenoid ring seems to be essential pharmacophores to display higher anti-H. pylori activity. Amongst the tested CDs, 7-hydroxyl

substituted and 4-methyl substituted CDs like C5, C10, C12, C15, C16, and C17 can be considered as lead molecules for the design and development of novel anti-H. pylori agents. The experimental and computational data of H. pylori urease inhibition study figure out the importance of 4-, 5-, 7- and/or 8-hydroxyl substitution and 4-phenyl group as structural requirement for the considerable H. pylori urease inhibitory activity. The result of the present investigation may be helpful for the design and development of novel

and effective anti-H. pylori and its urease inhibitory agents using the aforesaid CDs as a scaffold. All authors have none to declare. The authors are thankful to Department of Science and Technology (DST), first New Delhi, India for financial assistance under Fast Track Scheme for Young Scientist (ST/FT/CS-012/2009). SGJ thanks ICMR, New Delhi for SRF (45/11/2011/PHA-BMS). “
“Globally each year about 5 million people contract the virus and over 3 million, including 500,000 children, die of acquired immune deficiency syndrome (AIDS). HIV is concentrated in specific anatomic sites such as central nervous system, lymphoid organs and also testicles, female genital tract.1 Albumin is emerging as a versatile protein carrier for therapeutic, diagnostic agent, drug targeting and for improving the pharmacokinetic profile of drugs. In addition, it is likely that endogenous albumin and abundant plasma protein, with the half-life of 19 days in the blood circulation, may play an important role for improving the drug targeting properties of many novel drugs.