One small step for a man
One Giant leap for the mankind

There is no wealth like Knowledge
                            No Poverty like Ignorance
Journal of Emerging Trends in Computing and Information Sciences Logo

Journal of Emerging Trends in Computing and Information Sciences >> Call for Papers Vol. 8 No. 3, March 2017

Journal of Emerging Trends in Computing and Information Sciences

Docking Studies of Competitive Interaction of Human Serum Albumin with Ibuprofen and Aspirin Using the HEX Docking Software

Full Text Pdf Pdf
Author A. kazemi Babahedari, M. karimi Shamsabadi, H.R. kabiri Kh. Tavakoli
ISSN 2079-8407
On Pages 97-99
Volume No. 4
Issue No. 1
Issue Date February 01, 2013
Publishing Date February 01, 2013
Keywords Human Serum Albumin, Ibuprofen, Aspirin, Docking, HEX.


Computational methods are playing increasingly larger and more important role in drug discovery and development and are believed to offer means of improved efficiency for the industry. Serum albumin is the most abundant protein in blood plasma. The binding of drugs with serum albumin plays an important role in the study of the bioavailability, efficacy, transport and designing of the drugs. Two typical non-steroidal anti-inflammatory drugs are ibuprofen, and aspirin which used commonly as analgesic drug in clinical medicine and sometimes are co-administered. Docking is conducted by a procedure involving multiple conformer shape-matching alignment of a molecule to a cavity followed by energy minimization on both the molecule and the protein residues at the binding region. In this work, we have taken the Human serum albumin receptor and the commercially available drugs pain reliever. The receptor was docked to the above said drugs and the energy value obtained as follows ibuprofen (-220.34) and aspirin (199.67) using the HEX (v6.1) docking software. Depending on the energy values we have chosen the best drug that is ibuprofen. We attempted to improve the binding efficiency and steric compatibility of the aspirin. Several modifications were made to the probable functional groups which were interacting with the receptor molecule. Amongall the designed compounds, the one compound show more binding energy value (-273.81). Back

    Journal of Computing | Call for Papers (CFP) | Journal Blog | Journal of Systems and Software | ARPN Journal of Science and Technology | International Journal of Health and Medical Sciences | International Journal of Economics, Finance and Management     
© 2015 Journal of Computing