Tag Archives: computational biology

Novel drug candidates offer new route to controlling inflammation (J. Medicinal Chemistry)

An inter­na­tional team of researchers has designed and con­ducted ini­tial tests on mol­e­cules that have the poten­tial to treat dis­eases involv­ing inflam­ma­tion, such as asthma, rheuma­toid arthri­tis, stroke and sepsis.

The team started by cre­at­ing a three-dimensional map of a pro­tein struc­ture called the C3a recep­tor, which sits on the sur­face of human cells and plays a crit­i­cal role in reg­u­lat­ing a branch of the immune sys­tem called the com­ple­ment sys­tem. They then used com­pu­ta­tional tech­niques to design short por­tions of pro­tein mol­e­cules, known as pep­tides, that they pre­dicted would inter­act with the recep­tor and either block or enhance aspects of its activ­ity. Finally, exper­i­men­tal­ists val­i­dated the the­o­ret­i­cal pre­dic­tions by syn­the­siz­ing the pep­tides and test­ing them in ani­mal and human cells.

The researchers – a col­lab­o­ra­tion of teams at four insti­tu­tions on three con­ti­nents – pub­lished their results May 10 in the Jour­nal of Med­i­c­i­nal Chem­istry.

The col­lab­o­ra­tion includes Christodou­los Floudas, the Stephen C. Macaleer ’63 Pro­fes­sor of Engi­neer­ing and Applied Sci­ence in the Depart­ment of Chem­i­cal and Bio­log­i­cal Engi­neer­ing at Prince­ton Uni­ver­sity; Dim­itrios Morikis, pro­fes­sor of bio­engi­neer­ing at the Uni­ver­sity of Cal­i­for­nia, River­side; Peter Monk of the Depart­ment of Infec­tion and Immu­nity at the Uni­ver­sity of Sheffield Med­ical School, U.K.; and Trent Woodruff of the School of Bio­med­ical Sci­ences at the Uni­ver­sity of Queens­land, Australia.

Read the press release issued by Prince­ton University’s School of Engi­neer­ing.

Read the abstract.